N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C31H38N4O3 — CID 5113199

About N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 5113199) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 5113199
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)C=Cc3ccccc3)CC2)C1=O)NCC1CCCCC1
• InChI: InChI=1S/C31H38N4O3/c36-28(32-22-26-12-6-2-7-13-26)23-34-24-35(27-14-8-3-9-15-27)31(30(34)38)18-20-33(21-19-31)29(37)17-16-25-10-4-1-5-11-25/h1,3-5,8-11,14-17,26H,2,6-7,12-13,18-24H2,(H,32,36)
• InChIKey: MOFUJZCFWVPFAC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 5113199) is N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)C=Cc3ccccc3)CC2)C1=O)NCC1CCCCC1.

What is the InChIKey of N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is MOFUJZCFWVPFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c36-28(32-22-26-12-6-2-7-13-26)23-34-24-35(27-14-8-3-9-15-27)31(30(34)38)18-20-33(21-19-31)29(37)17-16-25-10-4-1-5-11-25/h1,3-5,8-11,14-17,26H,2,6-7,12-13,18-24H2,(H,32,36).

What are the key properties of N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 514.67 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 5113199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).