N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

C30H40N5O4+ — CID 156630563

About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 156630563) has the molecular formula C30H40N5O4+ and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 156630563
• Molecular Formula: C30H40N5O4+
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC[n+]2ccccc2)CC(=O)NC2CCC2)nn1CC(C)C
• InChI: InChI=1S/C30H39N5O4/c1-21(2)20-35-25(29-26(38-3)12-9-13-27(29)39-4)19-24(33-35)30(37)32-23(14-17-34-15-6-5-7-16-34)18-28(36)31-22-10-8-11-22/h5-7,9,12-13,15-16,19,21-23H,8,10-11,14,17-18,20H2,1-4H3,(H-,31,32,36,37)/p+1/t23-/m0/s1
• InChIKey: NRVAMYOKYLUHDW-QHCPKHFHSA-O
• XLogP: 3.76
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 156630563) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC[n+]2ccccc2)CC(=O)NC2CCC2)nn1CC(C)C.

What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is NRVAMYOKYLUHDW-QHCPKHFHSA-O. The full InChI is InChI=1S/C30H39N5O4/c1-21(2)20-35-25(29-26(38-3)12-9-13-27(29)39-4)19-24(33-35)30(37)32-23(14-17-34-15-6-5-7-16-34)18-28(36)31-22-10-8-11-22/h5-7,9,12-13,15-16,19,21-23H,8,10-11,14,17-18,20H2,1-4H3,(H-,31,32,36,37)/p+1/t23-/m0/s1.

What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-pyridin-1-ium-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 156630563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).