8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

C34H34Cl2N6O4 — CID 174187180

IUPAC8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCN(C(=O)O)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H34Cl2N6O4/c1-41-14-15-42(34(44)45)19-22-7-6-20(16-28(22)41)32-31(36)25(12-13-38-32)24-4-3-5-26(30(24)35)27-10-8-21(33(40-27)46-2)17-37-18-23-9-11-29(43)39-23/h3-8,10,12-13,16,23,37H,9,11,14-15,17-19H2,1-2H3,(H,39,43)(H,44,45)/t23-/m0/s1
InChIKeyJEPFUPZFXYSMPZ-QHCPKHFHSA-N
MW661.59 g/mol
LogP6.09
Rot. Bonds8

About 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (PubChem CID 174187180) has the molecular formula C34H34Cl2N6O4 and a molecular weight of 661.59 g/mol. Its IUPAC name is 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.

Molecular Properties

Compound Name8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
PubChem CID174187180
Molecular FormulaC34H34Cl2N6O4
Molecular Weight661.59 g/mol
Exact Mass660.20
IUPAC Name8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCN(C(=O)O)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H34Cl2N6O4/c1-41-14-15-42(34(44)45)19-22-7-6-20(16-28(22)41)32-31(36)25(12-13-38-32)24-4-3-5-26(30(24)35)27-10-8-21(33(40-27)46-2)17-37-18-23-9-11-29(43)39-23/h3-8,10,12-13,16,23,37H,9,11,14-15,17-19H2,1-2H3,(H,39,43)(H,44,45)/t23-/m0/s1
InChIKeyJEPFUPZFXYSMPZ-QHCPKHFHSA-N
XLogP6.09
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.59
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[1-methyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697884
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170696938
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170696520
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174186974
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170697715
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697801
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindazol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696681
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697355
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697814
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696260
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696998

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The IUPAC name of 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (CID 174187180) is 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.
What is the SMILES notation for 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The canonical SMILES for 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCN(C(=O)O)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The InChIKey is JEPFUPZFXYSMPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H34Cl2N6O4/c1-41-14-15-42(34(44)45)19-22-7-6-20(16-28(22)41)32-31(36)25(12-13-38-32)24-4-3-5-26(30(24)35)27-10-8-21(33(40-27)46-2)17-37-18-23-9-11-29(43)39-23/h3-8,10,12-13,16,23,37H,9,11,14-15,17-19H2,1-2H3,(H,39,43)(H,44,45)/t23-/m0/s1.
What are the key properties of 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid has a molecular weight of 661.59 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is sourced from PubChem (CID 174187180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).