N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide

C30H34FN4O3+ — CID 159596216

About N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide

N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide (PubChem CID 159596216) has the molecular formula C30H34FN4O3+ and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide
• PubChem CID: 159596216
• Molecular Formula: C30H34FN4O3+
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide
• SMILES: O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+](O)cc1C(=O)N1CCCCC1
• InChI: InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H-,32,36,38)/p+1
• InChIKey: MYNQBINZALTBFJ-UHFFFAOYSA-O
• XLogP: 4.06
• TPSA: 76.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide?

The IUPAC name of N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide (CID 159596216) is N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide.

What is the SMILES notation for N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide?

The canonical SMILES for N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide is O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+](O)cc1C(=O)N1CCCCC1.

What is the InChIKey of N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide?

The InChIKey is MYNQBINZALTBFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H-,32,36,38)/p+1.

What are the key properties of N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide?

N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-hydroxy-3-(piperidine-1-carbonyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 159596216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).