1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride

C40H46ClN3O4 — CID 10484575

About 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride (PubChem CID 10484575) has the molecular formula C40H46ClN3O4 and a molecular weight of 668.28 g/mol. Its IUPAC name is 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride
• PubChem CID: 10484575
• Molecular Formula: C40H46ClN3O4
• Molecular Weight: 668.28 g/mol
• Exact Mass: 667.32
• IUPAC Name: 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride
• SMILES: CC(=O)c1c(C)nc(C)c(C(=O)CCCCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C40H45N3O4.ClH/c1-29-37(31(3)44)39(32-16-15-21-35(28-32)43(46)47)38(30(2)41-29)36(45)22-13-5-4-6-14-25-42-26-23-40(24-27-42,33-17-9-7-10-18-33)34-19-11-8-12-20-34;/h7-12,15-21,28H,4-6,13-14,22-27H2,1-3H3;1H
• InChIKey: RWHOMQYLQFGTKE-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 93.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.28
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride?

The IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride (CID 10484575) is 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride.

What is the SMILES notation for 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride?

The canonical SMILES for 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride is CC(=O)c1c(C)nc(C)c(C(=O)CCCCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1cccc([N+](=O)[O-])c1.Cl.

What is the InChIKey of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride?

The InChIKey is RWHOMQYLQFGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O4.ClH/c1-29-37(31(3)44)39(32-16-15-21-35(28-32)43(46)47)38(30(2)41-29)36(45)22-13-5-4-6-14-25-42-26-23-40(24-27-42,33-17-9-7-10-18-33)34-19-11-8-12-20-34;/h7-12,15-21,28H,4-6,13-14,22-27H2,1-3H3;1H.

What are the key properties of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride?

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride has a molecular weight of 668.28 g/mol, XLogP of 9.50, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride is sourced from PubChem (CID 10484575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).