(5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one

C30H32ClN3O2 — CID 177214724

About (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one

(5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 177214724) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

• Compound Name: (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one
• PubChem CID: 177214724
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one
• SMILES: COc1nc(-c2cccc(-c3ccccc3C)c2Cl)cc2c1[C@H](N1CC[C@@]3(CCCC(=O)N3)C1)CC2
• InChI: InChI=1S/C30H32ClN3O2/c1-19-7-3-4-8-21(19)22-9-5-10-23(28(22)31)24-17-20-12-13-25(27(20)29(32-24)36-2)34-16-15-30(18-34)14-6-11-26(35)33-30/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3,(H,33,35)/t25-,30+/m1/s1
• InChIKey: IXLGWSJJOPPUEB-RNAHPLFWSA-N
• XLogP: 6.12
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

The IUPAC name of (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one (CID 177214724) is (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one.

What is the SMILES notation for (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

The canonical SMILES for (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one is COc1nc(-c2cccc(-c3ccccc3C)c2Cl)cc2c1[C@H](N1CC[C@@]3(CCCC(=O)N3)C1)CC2.

What is the InChIKey of (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

The InChIKey is IXLGWSJJOPPUEB-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-19-7-3-4-8-21(19)22-9-5-10-23(28(22)31)24-17-20-12-13-25(27(20)29(32-24)36-2)34-16-15-30(18-34)14-6-11-26(35)33-30/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3,(H,33,35)/t25-,30+/m1/s1.

What are the key properties of (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

(5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 502.06 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(7R)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 177214724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).