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

C34H33Cl2N5O5 — CID 167374253

IUPAC1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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(O)C1
InChIInChI=1S/C34H33Cl2N5O5/c1-45-32-27(17-40-15-20(42)16-40)37-12-26(39-32)24-8-4-6-22(31(24)36)21-5-3-7-23(30(21)35)25-11-18-9-10-28(29(18)33(38-25)46-2)41-13-19(14-41)34(43)44/h3-8,11-12,19-20,28,42H,9-10,13-17H2,1-2H3,(H,43,44)/t28-/m0/s1
InChIKeyRYZNPUAQSCZKSF-NDEPHWFRSA-N
MW662.57 g/mol
LogP5.38
Rot. Bonds9

About 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid (PubChem CID 167374253) has the molecular formula C34H33Cl2N5O5 and a molecular weight of 662.57 g/mol. Its IUPAC name is 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid
PubChem CID167374253
Molecular FormulaC34H33Cl2N5O5
Molecular Weight662.57 g/mol
Exact Mass661.19
IUPAC Name1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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(O)C1
InChIInChI=1S/C34H33Cl2N5O5/c1-45-32-27(17-40-15-20(42)16-40)37-12-26(39-32)24-8-4-6-22(31(24)36)21-5-3-7-23(30(21)35)25-11-18-9-10-28(29(18)33(38-25)46-2)41-13-19(14-41)34(43)44/h3-8,11-12,19-20,28,42H,9-10,13-17H2,1-2H3,(H,43,44)/t28-/m0/s1
InChIKeyRYZNPUAQSCZKSF-NDEPHWFRSA-N
XLogP5.38
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid (CID 167374253) is 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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(O)C1.
What is the InChIKey of 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid?
The InChIKey is RYZNPUAQSCZKSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33Cl2N5O5/c1-45-32-27(17-40-15-20(42)16-40)37-12-26(39-32)24-8-4-6-22(31(24)36)21-5-3-7-23(30(21)35)25-11-18-9-10-28(29(18)33(38-25)46-2)41-13-19(14-41)34(43)44/h3-8,11-12,19-20,28,42H,9-10,13-17H2,1-2H3,(H,43,44)/t28-/m0/s1.
What are the key properties of 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid has a molecular weight of 662.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 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-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167374253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).