2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide

C27H38N4O4S — CID 167557546

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide (PubChem CID 167557546) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide
• PubChem CID: 167557546
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide
• SMILES: CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(NCCCO)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C27H38N4O4S/c1-26(2,3)19-36(34,35)21-7-4-6-20(18-21)29-25(33)22-8-9-23(28-14-5-17-32)30-24(22)31-15-12-27(10-11-27)13-16-31/h4,6-9,18,32H,5,10-17,19H2,1-3H3,(H,28,30)(H,29,33)
• InChIKey: DFAGLPDMQKQOJL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide (CID 167557546) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide is CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(NCCCO)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide?

The InChIKey is DFAGLPDMQKQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-26(2,3)19-36(34,35)21-7-4-6-20(18-21)29-25(33)22-8-9-23(28-14-5-17-32)30-24(22)31-15-12-27(10-11-27)13-16-31/h4,6-9,18,32H,5,10-17,19H2,1-3H3,(H,28,30)(H,29,33).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide is sourced from PubChem (CID 167557546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).