N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide

C30H38ClN3O4 — CID 87600590

About N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide

N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide (PubChem CID 87600590) has the molecular formula C30H38ClN3O4 and a molecular weight of 540.10 g/mol. Its IUPAC name is N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide
• PubChem CID: 87600590
• Molecular Formula: C30H38ClN3O4
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide
• SMILES: C[C@@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C=O)NC(=O)c1cccc(C(=O)/C=C/N(C)C)c1
• InChI: InChI=1S/C30H38ClN3O4/c1-21(18-34-16-14-30(38,29(2,3)20-34)24-9-11-25(31)12-10-24)26(19-35)32-28(37)23-8-6-7-22(17-23)27(36)13-15-33(4)5/h6-13,15,17,19,21,26,38H,14,16,18,20H2,1-5H3,(H,32,37)/b15-13+/t21-,26?,30-/m0/s1
• InChIKey: KTVNPNHKNVOUHP-KVOQTDAUSA-N
• XLogP: 4.15
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide?

The IUPAC name of N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide (CID 87600590) is N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide.

What is the SMILES notation for N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide?

The canonical SMILES for N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide is C[C@@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C=O)NC(=O)c1cccc(C(=O)/C=C/N(C)C)c1.

What is the InChIKey of N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide?

The InChIKey is KTVNPNHKNVOUHP-KVOQTDAUSA-N. The full InChI is InChI=1S/C30H38ClN3O4/c1-21(18-34-16-14-30(38,29(2,3)20-34)24-9-11-25(31)12-10-24)26(19-35)32-28(37)23-8-6-7-22(17-23)27(36)13-15-33(4)5/h6-13,15,17,19,21,26,38H,14,16,18,20H2,1-5H3,(H,32,37)/b15-13+/t21-,26?,30-/m0/s1.

What are the key properties of N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide?

N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide has a molecular weight of 540.10 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide is sourced from PubChem (CID 87600590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).