N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

C25H29N4O4+ — CID 170361448

About N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170361448) has the molecular formula C25H29N4O4+ and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
• PubChem CID: 170361448
• Molecular Formula: C25H29N4O4+
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.22
• IUPAC Name: N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
• SMILES: C#CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C4CC4)[n+]3O)c(OC)cc2N)CC1
• InChI: InChI=1S/C25H28N4O4/c1-3-25(31)11-9-18(10-12-25)27-15-17-13-20(23(33-2)14-19(17)26)28-24(30)22-6-4-5-21(29(22)32)16-7-8-16/h1,4-6,13-16,18,26,30-32H,7-12H2,2H3/p+1/b27-15+
• InChIKey: MGASSARAJJATDO-JFLMPSFJSA-O
• XLogP: 2.66
• TPSA: 121.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?

The IUPAC name of N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (CID 170361448) is N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

What is the SMILES notation for N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?

The canonical SMILES for N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is C#CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C4CC4)[n+]3O)c(OC)cc2N)CC1.

What is the InChIKey of N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?

The InChIKey is MGASSARAJJATDO-JFLMPSFJSA-O. The full InChI is InChI=1S/C25H28N4O4/c1-3-25(31)11-9-18(10-12-25)27-15-17-13-20(23(33-2)14-19(17)26)28-24(30)22-6-4-5-21(29(22)32)16-7-8-16/h1,4-6,13-16,18,26,30-32H,7-12H2,2H3/p+1/b27-15+.

What are the key properties of N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?

N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170361448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).