1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one

C27H32ClN3O2 — CID 157167504

About 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one

1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one (PubChem CID 157167504) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
• PubChem CID: 157167504
• Molecular Formula: C27H32ClN3O2
• Molecular Weight: 466.03 g/mol
• Exact Mass: 465.22
• IUPAC Name: 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
• SMILES: CC(=O)C(c1ccccc1Cl)N1C[C@@H]2C(C(=O)CCCCc3ccc4c(n3)NCCC4)[C@@H]2C1
• InChI: InChI=1S/C27H32ClN3O2/c1-17(32)26(20-9-3-4-10-23(20)28)31-15-21-22(16-31)25(21)24(33)11-5-2-8-19-13-12-18-7-6-14-29-27(18)30-19/h3-4,9-10,12-13,21-22,25-26H,2,5-8,11,14-16H2,1H3,(H,29,30)/t21-,22+,25?,26?
• InChIKey: HGOQATAYNCMQFJ-PJYWLYPCSA-N
• XLogP: 4.88
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
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 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The IUPAC name of 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one (CID 157167504) is 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one.

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

The canonical SMILES for 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one is CC(=O)C(c1ccccc1Cl)N1C[C@@H]2C(C(=O)CCCCc3ccc4c(n3)NCCC4)[C@@H]2C1.

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

The InChIKey is HGOQATAYNCMQFJ-PJYWLYPCSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-17(32)26(20-9-3-4-10-23(20)28)31-15-21-22(16-31)25(21)24(33)11-5-2-8-19-13-12-18-7-6-14-29-27(18)30-19/h3-4,9-10,12-13,21-22,25-26H,2,5-8,11,14-16H2,1H3,(H,29,30)/t21-,22+,25?,26?.

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

1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one has a molecular weight of 466.03 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one is sourced from PubChem (CID 157167504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).