1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid

C35H35Cl2N5O5 — CID 167374244

IUPAC1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(C(=O)O)C4)CC5)c3Cl)c2Cl)cnc1CN1CC(OC)C1
InChIInChI=1S/C35H35Cl2N5O5/c1-45-21-16-41(17-21)18-28-33(46-2)40-27(13-38-28)25-9-5-7-23(32(25)37)22-6-4-8-24(31(22)36)26-12-19-10-11-29(30(19)34(39-26)47-3)42-14-20(15-42)35(43)44/h4-9,12-13,20-21,29H,10-11,14-18H2,1-3H3,(H,43,44)/t29-/m0/s1
InChIKeyIADVLUXUMRGZKA-LJAQVGFWSA-N
MW676.60 g/mol
LogP6.03
Rot. Bonds10

About 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid

1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid (PubChem CID 167374244) has the molecular formula C35H35Cl2N5O5 and a molecular weight of 676.60 g/mol. Its IUPAC name is 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid
PubChem CID167374244
Molecular FormulaC35H35Cl2N5O5
Molecular Weight676.60 g/mol
Exact Mass675.20
IUPAC Name1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(C(=O)O)C4)CC5)c3Cl)c2Cl)cnc1CN1CC(OC)C1
InChIInChI=1S/C35H35Cl2N5O5/c1-45-21-16-41(17-21)18-28-33(46-2)40-27(13-38-28)25-9-5-7-23(32(25)37)22-6-4-8-24(31(22)36)26-12-19-10-11-29(30(19)34(39-26)47-3)42-14-20(15-42)35(43)44/h4-9,12-13,20-21,29H,10-11,14-18H2,1-3H3,(H,43,44)/t29-/m0/s1
InChIKeyIADVLUXUMRGZKA-LJAQVGFWSA-N
XLogP6.03
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid (CID 167374244) is 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(C(=O)O)C4)CC5)c3Cl)c2Cl)cnc1CN1CC(OC)C1.
What is the InChIKey of 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid?
The InChIKey is IADVLUXUMRGZKA-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H35Cl2N5O5/c1-45-21-16-41(17-21)18-28-33(46-2)40-27(13-38-28)25-9-5-7-23(32(25)37)22-6-4-8-24(31(22)36)26-12-19-10-11-29(30(19)34(39-26)47-3)42-14-20(15-42)35(43)44/h4-9,12-13,20-21,29H,10-11,14-18H2,1-3H3,(H,43,44)/t29-/m0/s1.
What are the key properties of 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid?
1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid has a molecular weight of 676.60 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167374244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).