carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate

C32H37FN4O4 — CID 159584357

About carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate

carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate (PubChem CID 159584357) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate
• PubChem CID: 159584357
• Molecular Formula: C32H37FN4O4
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.28
• IUPAC Name: carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate
• SMILES: Cc1nc2n(c(=O)c1CC[N+]1(COC(=O)c3ccccc3)CCC(c3noc4cc(F)ccc34)CC1)CCCC2.[CH3-]
• InChI: InChI=1S/C31H34FN4O4.CH3/c1-21-25(30(37)35-15-6-5-9-28(35)33-21)14-18-36(20-39-31(38)23-7-3-2-4-8-23)16-12-22(13-17-36)29-26-11-10-24(32)19-27(26)40-34-29;/h2-4,7-8,10-11,19,22H,5-6,9,12-18,20H2,1H3;1H3/q+1;-1
• InChIKey: KUCLUYKLKTXBAK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 87.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate?

The IUPAC name of carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate (CID 159584357) is carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate.

What is the SMILES notation for carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate?

The canonical SMILES for carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate is Cc1nc2n(c(=O)c1CC[N+]1(COC(=O)c3ccccc3)CCC(c3noc4cc(F)ccc34)CC1)CCCC2.[CH3-].

What is the InChIKey of carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate?

The InChIKey is KUCLUYKLKTXBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN4O4.CH3/c1-21-25(30(37)35-15-6-5-9-28(35)33-21)14-18-36(20-39-31(38)23-7-3-2-4-8-23)16-12-22(13-17-36)29-26-11-10-24(32)19-27(26)40-34-29;/h2-4,7-8,10-11,19,22H,5-6,9,12-18,20H2,1H3;1H3/q+1;-1.

What are the key properties of carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate?

carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate has a molecular weight of 560.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl benzoate is sourced from PubChem (CID 159584357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).