94A

(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate

Created:	2015-08-12
Last modified:	2024-09-27

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1 entries where 94A is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	2
Bond Count	55
Aromatic Bond Count	11

2D diagram of 94A

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Chemical Component Summary
Name	(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Systematic Name (OpenEye OEToolkits)	[(4R,7S)-1-[(4-methoxyphenyl)methyl]-7-methyl-7-oxidanyl-5,6-dihydro-4H-benzotriazol-4-yl] N-propan-2-ylcarbamate
Formula	C₁₉ H₂₆ N₄ O₄
Molecular Weight	374.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O
SMILES	CACTVS	3.385	COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
SMILES	OpenEye OEToolkits	1.9.2	CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O
Canonical SMILES	CACTVS	3.385	COc1ccc(Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(C)C)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)NC(=O)O[C@@H]1CC[C@](c2c1nnn2Cc3ccc(cc3)OC)(C)O
InChI	InChI	1.03	InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1
InChIKey	InChI	1.03	CDAJJINZTVFCPA-BEFAXECRSA-N

Related Resource References

Resource Name	Reference
PubChem	137348784

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