N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C23H33N4O2+ — CID 9472912

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 9472912) has the molecular formula C23H33N4O2+ and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 9472912
• Molecular Formula: C23H33N4O2+
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.26
• IUPAC Name: N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
• SMILES: C[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
• InChI: InChI=1S/C23H32N4O2/c1-17-8-4-6-13-26(17)14-7-12-24-22(28)18-10-11-19-20(16-18)25-21-9-3-2-5-15-27(21)23(19)29/h10-11,16-17H,2-9,12-15H2,1H3,(H,24,28)/p+1/t17-/m0/s1
• InChIKey: KFVNPRXKXMRJHY-KRWDZBQOSA-O
• XLogP: 1.70
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 9472912) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is C[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.

What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

The InChIKey is KFVNPRXKXMRJHY-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H32N4O2/c1-17-8-4-6-13-26(17)14-7-12-24-22(28)18-10-11-19-20(16-18)25-21-9-3-2-5-15-27(21)23(19)29/h10-11,16-17H,2-9,12-15H2,1H3,(H,24,28)/p+1/t17-/m0/s1.

What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 9472912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).