1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H25N3O4 — CID 71755225

About 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 71755225) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 71755225
• Molecular Formula: C19H25N3O4
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.18
• IUPAC Name: 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)CCCCC1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C19H25N3O4/c23-16-6-4-5-15-14-9-13(11-22(15)16)10-21(12-14)18(26)20-19(17(24)25)7-2-1-3-8-19/h4-6,13-14H,1-3,7-12H2,(H,20,26)(H,24,25)/t13-,14+/m1/s1
• InChIKey: CVHPBMVWVNRGJY-KGLIPLIRSA-N
• XLogP: 1.76
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 71755225) is 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is CVHPBMVWVNRGJY-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-16-6-4-5-15-14-9-13(11-22(15)16)10-21(12-14)18(26)20-19(17(24)25)7-2-1-3-8-19/h4-6,13-14H,1-3,7-12H2,(H,20,26)(H,24,25)/t13-,14+/m1/s1.

What are the key properties of 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71755225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).