(5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one

C36H38Cl2N6O4 — CID 167374433

About (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one

(5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one (PubChem CID 167374433) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one
• PubChem CID: 167374433
• Molecular Formula: C36H38Cl2N6O4
• Molecular Weight: 689.64 g/mol
• Exact Mass: 688.23
• IUPAC Name: (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3Cl)c2Cl)cnc1CN1CC(OC)C1
• InChI: InChI=1S/C36H38Cl2N6O4/c1-46-22-17-44(18-22)19-30-35(47-2)43-29(16-40-30)26-9-5-7-24(34(26)38)23-6-4-8-25(33(23)37)28-14-20-10-12-27(32(20)36(42-28)48-3)39-15-21-11-13-31(45)41-21/h4-9,14,16,21-22,27,39H,10-13,15,17-19H2,1-3H3,(H,41,45)/t21-,27-/m0/s1
• InChIKey: KUZKPWPMNQDOLC-IDISGSTGSA-N
• XLogP: 5.88
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one (CID 167374433) is (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3Cl)c2Cl)cnc1CN1CC(OC)C1.

What is the InChIKey of (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one?

The InChIKey is KUZKPWPMNQDOLC-IDISGSTGSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-46-22-17-44(18-22)19-30-35(47-2)43-29(16-40-30)26-9-5-7-24(34(26)38)23-6-4-8-25(33(23)37)28-14-20-10-12-27(32(20)36(42-28)48-3)39-15-21-11-13-31(45)41-21/h4-9,14,16,21-22,27,39H,10-13,15,17-19H2,1-3H3,(H,41,45)/t21-,27-/m0/s1.

What are the key properties of (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one?

(5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one has a molecular weight of 689.64 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[(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]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 167374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).