2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

C26H32N4O3 — CID 172689518

About 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 172689518) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 172689518
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
• SMILES: CC1OC1N1CC2CC2(c2ccc(-c3cnc(N)c(C(=O)NC4CCC(O)CC4)c3)cc2)C1
• InChI: InChI=1S/C26H32N4O3/c1-15-25(33-15)30-13-19-11-26(19,14-30)18-4-2-16(3-5-18)17-10-22(23(27)28-12-17)24(32)29-20-6-8-21(31)9-7-20/h2-5,10,12,15,19-21,25,31H,6-9,11,13-14H2,1H3,(H2,27,28)(H,29,32)
• InChIKey: BMGWDQVPTJTGJX-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 104.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (CID 172689518) is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is CC1OC1N1CC2CC2(c2ccc(-c3cnc(N)c(C(=O)NC4CCC(O)CC4)c3)cc2)C1.

What is the InChIKey of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is BMGWDQVPTJTGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-15-25(33-15)30-13-19-11-26(19,14-30)18-4-2-16(3-5-18)17-10-22(23(27)28-12-17)24(32)29-20-6-8-21(31)9-7-20/h2-5,10,12,15,19-21,25,31H,6-9,11,13-14H2,1H3,(H2,27,28)(H,29,32).

What are the key properties of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 172689518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).