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

C22H24N2O5 — CID 175643203

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

4-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid (PubChem CID 175643203) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[(1R,9S)-11-(3-methoxypropanoyl)-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-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
• PubChem CID: 175643203
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: 4-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
• SMILES: COCCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C(=O)O)cc3)cc(=O)n1C2
• InChI: InChI=1S/C22H24N2O5/c1-29-7-6-20(25)23-11-14-8-18(13-23)19-9-17(10-21(26)24(19)12-14)15-2-4-16(5-3-15)22(27)28/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,27,28)/t14-,18+/m0/s1
• InChIKey: AVLSQSQCTUECKY-KBXCAEBGSA-N
• XLogP: 2.20
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9S)-11-(3-methoxypropanoyl)-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-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid (CID 175643203) is 4-[(1R,9S)-11-(3-methoxypropanoyl)-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-methoxypropanoyl)-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-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid is COCCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C(=O)O)cc3)cc(=O)n1C2.

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

The InChIKey is AVLSQSQCTUECKY-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-29-7-6-20(25)23-11-14-8-18(13-23)19-9-17(10-21(26)24(19)12-14)15-2-4-16(5-3-15)22(27)28/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,27,28)/t14-,18+/m0/s1.

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

4-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid is sourced from PubChem (CID 175643203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).