7Z2

N-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

Created: 2021-09-15
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count76
Aromatic Bond Count23
2D diagram of 7Z2
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Chemical Component Summary

NameN-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[(5~{R})-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
FormulaC31 H31 N7 O2
Molecular Weight533.624
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCCN1N=C(C[CH](C1=O)c2cccc3ncccc23)c4ccc(NC(=O)N5Cc6ccncc6C5)cc4
SMILESOpenEye OEToolkits2.0.7c1cc(c2cccnc2c1)C3CC(=NN(C3=O)CCCCN)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5
Canonical SMILESCACTVS3.385 NCCCCN1N=C(C[C@@H](C1=O)c2cccc3ncccc23)c4ccc(NC(=O)N5Cc6ccncc6C5)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c2cccnc2c1)[C@H]3CC(=NN(C3=O)CCCCN)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5
InChIInChI1.06 InChI=1S/C31H31N7O2/c32-13-1-2-16-38-30(39)27(25-5-3-7-28-26(25)6-4-14-34-28)17-29(36-38)21-8-10-24(11-9-21)35-31(40)37-19-22-12-15-33-18-23(22)20-37/h3-12,14-15,18,27H,1-2,13,16-17,19-20,32H2,(H,35,40)/t27-/m1/s1
InChIKeyInChI1.06 NJFRNKQNKJTDFZ-HHHXNRCGSA-N

Related Resource References

Resource NameReference
PubChem 163359798