1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C30H49N5O2 — CID 22135802

About 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22135802) has the molecular formula C30H49N5O2 and a molecular weight of 511.76 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 22135802
• Molecular Formula: C30H49N5O2
• Molecular Weight: 511.76 g/mol
• Exact Mass: 511.39
• IUPAC Name: 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(C3CCCC3)c1C)CC2
• InChI: InChI=1S/C30H49N5O2/c1-4-5-17-34-28(36)27(20-24-11-7-6-8-12-24)31-29(37)30(34)15-18-33(19-16-30)21-26-22(2)32-35(23(26)3)25-13-9-10-14-25/h24-25,27H,4-21H2,1-3H3,(H,31,37)
• InChIKey: KGWUOYCCJFRAOJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22135802) is 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(C3CCCC3)c1C)CC2.

What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is KGWUOYCCJFRAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O2/c1-4-5-17-34-28(36)27(20-24-11-7-6-8-12-24)31-29(37)30(34)15-18-33(19-16-30)21-26-22(2)32-35(23(26)3)25-13-9-10-14-25/h24-25,27H,4-21H2,1-3H3,(H,31,37).

What are the key properties of 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 511.76 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22135802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).