3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid

C27H23N5O6S — CID 129220369

About 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid

3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 129220369) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 129220369
• Molecular Formula: C27H23N5O6S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: O=C(NC1CCN(C(=O)O)CC1O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C27H23N5O6S/c33-20-14-31(27(36)37)13-11-18(20)29-24(34)23-22-21-19(10-12-28-25(21)39-23)32(26(35)30-22)15-6-8-17(9-7-15)38-16-4-2-1-3-5-16/h1-10,12,18,20,33H,11,13-14H2,(H,29,34)(H,30,35)(H,36,37)
• InChIKey: FZUOOIIPNPFURE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 144.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 129220369) is 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)CC1O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is FZUOOIIPNPFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O6S/c33-20-14-31(27(36)37)13-11-18(20)29-24(34)23-22-21-19(10-12-28-25(21)39-23)32(26(35)30-22)15-6-8-17(9-7-15)38-16-4-2-1-3-5-16/h1-10,12,18,20,33H,11,13-14H2,(H,29,34)(H,30,35)(H,36,37).

What are the key properties of 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 545.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 129220369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).