[3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate

C30H29N3O5 — CID 3672135

About [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate

[3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate (PubChem CID 3672135) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate
• PubChem CID: 3672135
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C=C(NC(=O)c2ccccc2C)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C30H29N3O5/c1-19-7-3-4-10-25(19)29(36)31-26(15-21-8-5-9-24(14-21)38-20(2)34)30(37)32-16-22-13-23(18-32)27-11-6-12-28(35)33(27)17-22/h3-12,14-15,22-23H,13,16-18H2,1-2H3,(H,31,36)
• InChIKey: NQRVVEHXSUSJJN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate?

The IUPAC name of [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate (CID 3672135) is [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate.

What is the SMILES notation for [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate?

The canonical SMILES for [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate is CC(=O)Oc1cccc(C=C(NC(=O)c2ccccc2C)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate?

The InChIKey is NQRVVEHXSUSJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-19-7-3-4-10-25(19)29(36)31-26(15-21-8-5-9-24(14-21)38-20(2)34)30(37)32-16-22-13-23(18-32)27-11-6-12-28(35)33(27)17-22/h3-12,14-15,22-23H,13,16-18H2,1-2H3,(H,31,36).

What are the key properties of [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate?

[3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate has a molecular weight of 511.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(2-methylbenzoyl)amino]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 3672135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).