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

C32H46FN5O5 — CID 159137448

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

carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate (PubChem CID 159137448) has the molecular formula C32H46FN5O5 and a molecular weight of 599.75 g/mol. Its IUPAC name is carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate.

Molecular Properties

• Compound Name: carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate
• PubChem CID: 159137448
• Molecular Formula: C32H46FN5O5
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.35
• IUPAC Name: carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate
• SMILES: Cc1nc2n(c(=O)c1CC[N+]1(COC(=O)NCCCC(C)C)CCC(c3noc4cc(F)ccc34)CC1)CCCC2O.[CH3-]
• InChI: InChI=1S/C31H42FN5O5.CH3/c1-20(2)6-4-13-33-31(40)41-19-37(17-12-24-21(3)34-29-26(38)7-5-14-36(29)30(24)39)15-10-22(11-16-37)28-25-9-8-23(32)18-27(25)42-35-28;/h8-9,18,20,22,26,38H,4-7,10-17,19H2,1-3H3;1H3/q;-1/p+1
• InChIKey: AIJPEWSYDBQECW-UHFFFAOYSA-O
• XLogP: 5.17
• TPSA: 119.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate?

The IUPAC name of carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate (CID 159137448) is carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate.

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

The canonical SMILES for carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate is Cc1nc2n(c(=O)c1CC[N+]1(COC(=O)NCCCC(C)C)CCC(c3noc4cc(F)ccc34)CC1)CCCC2O.[CH3-].

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

The InChIKey is AIJPEWSYDBQECW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42FN5O5.CH3/c1-20(2)6-4-13-33-31(40)41-19-37(17-12-24-21(3)34-29-26(38)7-5-14-36(29)30(24)39)15-10-22(11-16-37)28-25-9-8-23(32)18-27(25)42-35-28;/h8-9,18,20,22,26,38H,4-7,10-17,19H2,1-3H3;1H3/q;-1/p+1.

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

carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate has a molecular weight of 599.75 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl N-(4-methylpentyl)carbamate is sourced from PubChem (CID 159137448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).