4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid

C24H26N2O4 — CID 175643293

About 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid

4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid (PubChem CID 175643293) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
• PubChem CID: 175643293
• Molecular Formula: C24H26N2O4
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.19
• IUPAC Name: 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(C(=O)CCC3CC3)C2)cc1
• InChI: InChI=1S/C24H26N2O4/c27-22(8-3-15-1-2-15)25-12-16-9-20(14-25)21-10-19(11-23(28)26(21)13-16)17-4-6-18(7-5-17)24(29)30/h4-7,10-11,15-16,20H,1-3,8-9,12-14H2,(H,29,30)/t16-,20+/m0/s1
• InChIKey: ZZHBYWOEQCGIOF-OXJNMPFZSA-N
• XLogP: 3.35
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

The IUPAC name of 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid (CID 175643293) is 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

The canonical SMILES for 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid is O=C(O)c1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(C(=O)CCC3CC3)C2)cc1.

What is the InChIKey of 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

The InChIKey is ZZHBYWOEQCGIOF-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22(8-3-15-1-2-15)25-12-16-9-20(14-25)21-10-19(11-23(28)26(21)13-16)17-4-6-18(7-5-17)24(29)30/h4-7,10-11,15-16,20H,1-3,8-9,12-14H2,(H,29,30)/t16-,20+/m0/s1.

What are the key properties of 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9S)-11-(3-cyclopropylpropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid is sourced from PubChem (CID 175643293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).