N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide

C27H37ClN4O4 — CID 123372486

About N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide

N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 123372486) has the molecular formula C27H37ClN4O4 and a molecular weight of 517.07 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 123372486
• Molecular Formula: C27H37ClN4O4
• Molecular Weight: 517.07 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: C=C(C)C(NC(=O)C1CCC2(CCNC(=O)N2)C1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C27H37ClN4O4/c1-17(2)21(30-22(33)18-9-10-26(15-18)11-13-29-24(35)31-26)23(34)32-14-12-27(36,25(3,4)16-32)19-5-7-20(28)8-6-19/h5-8,18,21,36H,1,9-16H2,2-4H3,(H,30,33)(H2,29,31,35)
• InChIKey: IYCKJYFNDMKWEX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.07
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide (CID 123372486) is N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide is C=C(C)C(NC(=O)C1CCC2(CCNC(=O)N2)C1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is IYCKJYFNDMKWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O4/c1-17(2)21(30-22(33)18-9-10-26(15-18)11-13-29-24(35)31-26)23(34)32-14-12-27(36,25(3,4)16-32)19-5-7-20(28)8-6-19/h5-8,18,21,36H,1,9-16H2,2-4H3,(H,30,33)(H2,29,31,35).

What are the key properties of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide?

N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 517.07 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-7-oxo-6,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 123372486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).