2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C42H45Cl2N7O3 — CID 170697709

IUPAC2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CN(C)C6CCN(C(C)=O)CC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C42H45Cl2N7O3/c1-26(52)51-16-13-30(14-17-51)48(2)20-29-21-49(3)41-31(29)10-11-35(47-41)34-7-5-6-32(38(34)43)33-12-15-45-40(39(33)44)27-8-9-28(36(18-27)54-4)22-50-24-42(25-50)19-37(53)46-23-42/h5-12,15,18,21,30H,13-14,16-17,19-20,22-25H2,1-4H3,(H,46,53)
InChIKeyWGXPOKSUXJSZGJ-UHFFFAOYSA-N
MW766.77 g/mol
LogP7.05
Rot. Bonds9

About 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 170697709) has the molecular formula C42H45Cl2N7O3 and a molecular weight of 766.77 g/mol. Its IUPAC name is 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID170697709
Molecular FormulaC42H45Cl2N7O3
Molecular Weight766.77 g/mol
Exact Mass765.30
IUPAC Name2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CN(C)C6CCN(C(C)=O)CC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C42H45Cl2N7O3/c1-26(52)51-16-13-30(14-17-51)48(2)20-29-21-49(3)41-31(29)10-11-35(47-41)34-7-5-6-32(38(34)43)33-12-15-45-40(39(33)44)27-8-9-28(36(18-27)54-4)22-50-24-42(25-50)19-37(53)46-23-42/h5-12,15,18,21,30H,13-14,16-17,19-20,22-25H2,1-4H3,(H,46,53)
InChIKeyWGXPOKSUXJSZGJ-UHFFFAOYSA-N
XLogP7.05
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.77
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 174186955
2-[[4-[3-chloro-4-[2-chloro-3-[5-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697643
(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
CID 174187329
1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 170696564
2-[3-chloro-2-[3-methoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]benzonitrile
CID 170696159
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[(2-methoxyethylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186772
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]imidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170697191
N-[1-[[4-[4-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide
CID 170696699
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186697
2-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697073
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170696830
2-[[4-[4-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-3-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 170697709) is 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-c2nccc(-c3cccc(-c4ccc5c(CN(C)C6CCN(C(C)=O)CC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is WGXPOKSUXJSZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2N7O3/c1-26(52)51-16-13-30(14-17-51)48(2)20-29-21-49(3)41-31(29)10-11-35(47-41)34-7-5-6-32(38(34)43)33-12-15-45-40(39(33)44)27-8-9-28(36(18-27)54-4)22-50-24-42(25-50)19-37(53)46-23-42/h5-12,15,18,21,30H,13-14,16-17,19-20,22-25H2,1-4H3,(H,46,53).
What are the key properties of 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 766.77 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170697709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).