1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one

C27H41N3O3 — CID 158267432

About 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one

1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one (PubChem CID 158267432) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
• PubChem CID: 158267432
• Molecular Formula: C27H41N3O3
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.31
• IUPAC Name: 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
• SMILES: CC(=O)C(C1CCCCC1)C1(O)CCN(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C27H41N3O3/c1-20(31)25(21-8-3-2-4-9-21)27(33)15-18-30(19-16-27)24(32)12-6-5-11-23-14-13-22-10-7-17-28-26(22)29-23/h13-14,21,25,33H,2-12,15-19H2,1H3,(H,28,29)
• InChIKey: GZHKSBWZHXRHPD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 82.53 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	455.64
LogP ≤ 5	4.29
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 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The IUPAC name of 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one (CID 158267432) is 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one.

What is the SMILES notation for 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The canonical SMILES for 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one is CC(=O)C(C1CCCCC1)C1(O)CCN(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The InChIKey is GZHKSBWZHXRHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-20(31)25(21-8-3-2-4-9-21)27(33)15-18-30(19-16-27)24(32)12-6-5-11-23-14-13-22-10-7-17-28-26(22)29-23/h13-14,21,25,33H,2-12,15-19H2,1H3,(H,28,29).

What are the key properties of 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one has a molecular weight of 455.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one is sourced from PubChem (CID 158267432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).