(5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one

C30H33ClN4O3 — CID 177216757

About (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one

(5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 177216757) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

• Compound Name: (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one
• PubChem CID: 177216757
• Molecular Formula: C30H33ClN4O3
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.22
• IUPAC Name: (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one
• SMILES: COc1nc(-c2cccc(-c3ccccc3C)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C30H33ClN4O3/c1-19-6-3-4-7-21(19)22-8-5-9-23(27(22)31)24-16-20-10-11-25(26(20)28(32-24)38-2)34-13-12-30(17-34)18-35(14-15-36)29(37)33-30/h3-9,16,25,36H,10-15,17-18H2,1-2H3,(H,33,37)/t25-,30-/m0/s1
• InChIKey: OSBFEXLQAMNRHF-QCDSWUKFSA-N
• XLogP: 4.84
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one?

The IUPAC name of (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one (CID 177216757) is (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one.

What is the SMILES notation for (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one?

The canonical SMILES for (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one is COc1nc(-c2cccc(-c3ccccc3C)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one?

The InChIKey is OSBFEXLQAMNRHF-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c1-19-6-3-4-7-21(19)22-8-5-9-23(27(22)31)24-16-20-10-11-25(26(20)28(32-24)38-2)34-13-12-30(17-34)18-35(14-15-36)29(37)33-30/h3-9,16,25,36H,10-15,17-18H2,1-2H3,(H,33,37)/t25-,30-/m0/s1.

What are the key properties of (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one?

(5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 533.07 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[(7S)-3-[2-chloro-3-(2-methylphenyl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 177216757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).