(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid

C33H35N3O6 — CID 68618909

About (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid

(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid (PubChem CID 68618909) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid
• PubChem CID: 68618909
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid
• SMILES: Cc1cc(/C=C(\OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1OCc1ccccc1
• InChI: InChI=1S/C33H35N3O6/c1-22-18-25(19-23(2)30(22)41-21-24-8-4-3-5-9-24)20-29(31(37)38)42-33(40)35-15-13-27(14-16-35)36-17-12-26-10-6-7-11-28(26)34-32(36)39/h3-11,18-20,27H,12-17,21H2,1-2H3,(H,34,39)(H,37,38)/b29-20-
• InChIKey: VOXBJLQEAZVVEW-BRPDVVIDSA-N
• XLogP: 6.00
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid?

The IUPAC name of (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid (CID 68618909) is (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid.

What is the SMILES notation for (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid?

The canonical SMILES for (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid is Cc1cc(/C=C(\OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1OCc1ccccc1.

What is the InChIKey of (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid?

The InChIKey is VOXBJLQEAZVVEW-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-22-18-25(19-23(2)30(22)41-21-24-8-4-3-5-9-24)20-29(31(37)38)42-33(40)35-15-13-27(14-16-35)36-17-12-26-10-6-7-11-28(26)34-32(36)39/h3-11,18-20,27H,12-17,21H2,1-2H3,(H,34,39)(H,37,38)/b29-20-.

What are the key properties of (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid?

(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid has a molecular weight of 569.66 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid is sourced from PubChem (CID 68618909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).