2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

C29H41N4O3P — CID 167273756

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 167273756) has the molecular formula C29H41N4O3P and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 167273756
• Molecular Formula: C29H41N4O3P
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.29
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(P(C)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C29H41N4O3P/c1-28(2,20-34)32-25-12-11-24(26(31-25)33-17-15-29(13-14-29)16-18-33)27(35)30-21-7-6-10-23(19-21)37(3,36)22-8-4-5-9-22/h6-7,10-12,19,22,34H,4-5,8-9,13-18,20H2,1-3H3,(H,30,35)(H,31,32)
• InChIKey: ICWHKNWEYFWZHI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (CID 167273756) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(P(C)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is ICWHKNWEYFWZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N4O3P/c1-28(2,20-34)32-25-12-11-24(26(31-25)33-17-15-29(13-14-29)16-18-33)27(35)30-21-7-6-10-23(19-21)37(3,36)22-8-4-5-9-22/h6-7,10-12,19,22,34H,4-5,8-9,13-18,20H2,1-3H3,(H,30,35)(H,31,32).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 167273756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).