2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide

C27H36N4O4S — CID 155781182

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
SMILESCOCCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C27H36N4O4S/c1-35-18-15-28-24-10-9-23(25(30-24)31-16-13-27(11-12-27)14-17-31)26(32)29-20-5-4-8-22(19-20)36(33,34)21-6-2-3-7-21/h4-5,8-10,19,21H,2-3,6-7,11-18H2,1H3,(H,28,30)(H,29,32)
InChIKeyPMHVDPHHWRTNOB-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.49
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide (PubChem CID 155781182) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
PubChem CID155781182
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
SMILESCOCCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C27H36N4O4S/c1-35-18-15-28-24-10-9-23(25(30-24)31-16-13-27(11-12-27)14-17-31)26(32)29-20-5-4-8-22(19-20)36(33,34)21-6-2-3-7-21/h4-5,8-10,19,21H,2-3,6-7,11-18H2,1H3,(H,28,30)(H,29,32)
InChIKeyPMHVDPHHWRTNOB-UHFFFAOYSA-N
XLogP4.49
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide (CID 155781182) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide is COCCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?
The InChIKey is PMHVDPHHWRTNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-35-18-15-28-24-10-9-23(25(30-24)31-16-13-27(11-12-27)14-17-31)26(32)29-20-5-4-8-22(19-20)36(33,34)21-6-2-3-7-21/h4-5,8-10,19,21H,2-3,6-7,11-18H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 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-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 155781182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).