(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C26H31ClN4O2 — CID 157493143

About (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 157493143) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 157493143
• Molecular Formula: C26H31ClN4O2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.21
• IUPAC Name: (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: CC(=O)C(c1ccccc1Cl)N1C[C@@H]2C(C(=O)NCCCc3ccc4c(n3)NCCC4)[C@@H]2C1
• InChI: InChI=1S/C26H31ClN4O2/c1-16(32)24(19-8-2-3-9-22(19)27)31-14-20-21(15-31)23(20)26(33)29-13-5-7-18-11-10-17-6-4-12-28-25(17)30-18/h2-3,8-11,20-21,23-24H,4-7,12-15H2,1H3,(H,28,30)(H,29,33)/t20-,21+,23?,24?
• InChIKey: UECPUHFSVWPWIX-MNZGCLKASA-N
• XLogP: 3.65
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 157493143) is (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(=O)C(c1ccccc1Cl)N1C[C@@H]2C(C(=O)NCCCc3ccc4c(n3)NCCC4)[C@@H]2C1.

What is the InChIKey of (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is UECPUHFSVWPWIX-MNZGCLKASA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-16(32)24(19-8-2-3-9-22(19)27)31-14-20-21(15-31)23(20)26(33)29-13-5-7-18-11-10-17-6-4-12-28-25(17)30-18/h2-3,8-11,20-21,23-24H,4-7,12-15H2,1H3,(H,28,30)(H,29,33)/t20-,21+,23?,24?.

What are the key properties of (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 467.01 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 157493143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).