1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid

C40H42ClN5O6 — CID 164566453

IUPAC1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCOc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(C(=O)O)C1
InChIInChI=1S/C40H42ClN5O6/c1-40(39(48)49)22-45(23-40)21-31-34(50-2)17-26(18-35(31)51-3)46-16-15-28-27(7-6-10-33(28)46)29-8-5-9-30(37(29)41)32-13-11-24(38(44-32)52-4)19-42-20-25-12-14-36(47)43-25/h5-11,13,15-18,25,42H,12,14,19-23H2,1-4H3,(H,43,47)(H,48,49)/t25-/m0/s1
InChIKeyNGZZZWDAFQZIEJ-VWLOTQADSA-N
MW724.26 g/mol
LogP6.31
Rot. Bonds13

About 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid

1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 164566453) has the molecular formula C40H42ClN5O6 and a molecular weight of 724.26 g/mol. Its IUPAC name is 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
PubChem CID164566453
Molecular FormulaC40H42ClN5O6
Molecular Weight724.26 g/mol
Exact Mass723.28
IUPAC Name1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCOc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(C(=O)O)C1
InChIInChI=1S/C40H42ClN5O6/c1-40(39(48)49)22-45(23-40)21-31-34(50-2)17-26(18-35(31)51-3)46-16-15-28-27(7-6-10-33(28)46)29-8-5-9-30(37(29)41)32-13-11-24(38(44-32)52-4)19-42-20-25-12-14-36(47)43-25/h5-11,13,15-18,25,42H,12,14,19-23H2,1-4H3,(H,43,47)(H,48,49)/t25-/m0/s1
InChIKeyNGZZZWDAFQZIEJ-VWLOTQADSA-N
XLogP6.31
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.26
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide
CID 164566356
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 177379898
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
(5R)-5-[[[6-[3-[2-bromo-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206612
6-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(6-oxopiperidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]piperidin-2-one
CID 146207052
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516755
1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid
CID 166692494
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516250
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515467
(5S)-5-[[[6-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-7-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 175347854
2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 164566231

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid (CID 164566453) is 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid is COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(C(=O)O)C1.
What is the InChIKey of 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The InChIKey is NGZZZWDAFQZIEJ-VWLOTQADSA-N. The full InChI is InChI=1S/C40H42ClN5O6/c1-40(39(48)49)22-45(23-40)21-31-34(50-2)17-26(18-35(31)51-3)46-16-15-28-27(7-6-10-33(28)46)29-8-5-9-30(37(29)41)32-13-11-24(38(44-32)52-4)19-42-20-25-12-14-36(47)43-25/h5-11,13,15-18,25,42H,12,14,19-23H2,1-4H3,(H,43,47)(H,48,49)/t25-/m0/s1.
What are the key properties of 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 724.26 g/mol, XLogP of 6.31, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 164566453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).