1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide

C29H40ClN3O4 — CID 123336104

About 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide

1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 123336104) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 123336104
• Molecular Formula: C29H40ClN3O4
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.27
• IUPAC Name: 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide
• SMILES: C=C(C)C(NC(=O)C1CCC2(CCCN2C(C)=O)C1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C29H40ClN3O4/c1-19(2)24(31-25(35)21-11-13-28(17-21)12-6-15-33(28)20(3)34)26(36)32-16-14-29(37,27(4,5)18-32)22-7-9-23(30)10-8-22/h7-10,21,24,37H,1,6,11-18H2,2-5H3,(H,31,35)
• InChIKey: NPYLSYWWPXFAMO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
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 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide (CID 123336104) is 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide is C=C(C)C(NC(=O)C1CCC2(CCCN2C(C)=O)C1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is NPYLSYWWPXFAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-19(2)24(31-25(35)21-11-13-28(17-21)12-6-15-33(28)20(3)34)26(36)32-16-14-29(37,27(4,5)18-32)22-7-9-23(30)10-8-22/h7-10,21,24,37H,1,6,11-18H2,2-5H3,(H,31,35).

What are the key properties of 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide?

1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 530.11 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-1-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 123336104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).