N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide

C30H37N3O6 — CID 92694938

About N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide

N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide (PubChem CID 92694938) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide
• PubChem CID: 92694938
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide
• SMILES: COc1cc(/C=C(/NC(=O)C2CCCCC2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC
• InChI: InChI=1S/C30H37N3O6/c1-37-25-14-19(15-26(38-2)28(25)39-3)13-23(31-29(35)21-8-5-4-6-9-21)30(36)32-16-20-12-22(18-32)24-10-7-11-27(34)33(24)17-20/h7,10-11,13-15,20-22H,4-6,8-9,12,16-18H2,1-3H3,(H,31,35)/b23-13+/t20-,22+/m1/s1
• InChIKey: VMNCNWIVQFVYOA-MBIGCVILSA-N
• XLogP: 3.56
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide (CID 92694938) is N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide is COc1cc(/C=C(/NC(=O)C2CCCCC2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC.

What is the InChIKey of N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide?

The InChIKey is VMNCNWIVQFVYOA-MBIGCVILSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-37-25-14-19(15-26(38-2)28(25)39-3)13-23(31-29(35)21-8-5-4-6-9-21)30(36)32-16-20-12-22(18-32)24-10-7-11-27(34)33(24)17-20/h7,10-11,13-15,20-22H,4-6,8-9,12,16-18H2,1-3H3,(H,31,35)/b23-13+/t20-,22+/m1/s1.

What are the key properties of N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide?

N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide has a molecular weight of 535.64 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 92694938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).