N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

C30H46N4O4 — CID 118568563

About N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568563) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 118568563
• Molecular Formula: C30H46N4O4
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.35
• IUPAC Name: N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC2CCCCC2)CC(C)C)nn1CC(C)C
• InChI: InChI=1S/C30H46N4O4/c1-20(2)15-23(16-28(35)31-18-22-11-8-7-9-12-22)32-30(36)24-17-25(34(33-24)19-21(3)4)29-26(37-5)13-10-14-27(29)38-6/h10,13-14,17,20-23H,7-9,11-12,15-16,18-19H2,1-6H3,(H,31,35)(H,32,36)/t23-/m0/s1
• InChIKey: USQQFCJIUJTCOT-QHCPKHFHSA-N
• XLogP: 5.45
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118568563) is N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC2CCCCC2)CC(C)C)nn1CC(C)C.

What is the InChIKey of N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is USQQFCJIUJTCOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H46N4O4/c1-20(2)15-23(16-28(35)31-18-22-11-8-7-9-12-22)32-30(36)24-17-25(34(33-24)19-21(3)4)29-26(37-5)13-10-14-27(29)38-6/h10,13-14,17,20-23H,7-9,11-12,15-16,18-19H2,1-6H3,(H,31,35)(H,32,36)/t23-/m0/s1.

What are the key properties of N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 526.72 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).