6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H27N5O4S — CID 142369276

About 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 142369276) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 142369276
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CCC(=O)N[C@@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H27N5O4S/c1-2-23(35)31-20-9-6-10-21(20)32-27(36)26-25-24-22(15-16-30-28(24)39-26)34(29(37)33-25)17-11-13-19(14-12-17)38-18-7-4-3-5-8-18/h3-5,7-8,11-16,20-21H,2,6,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,37)/t20-,21-/m1/s1
• InChIKey: VITPEFAXJDNIFP-NHCUHLMSSA-N
• XLogP: 5.95
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 142369276) is 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCC(=O)N[C@@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is VITPEFAXJDNIFP-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-2-23(35)31-20-9-6-10-21(20)32-27(36)26-25-24-22(15-16-30-28(24)39-26)34(29(37)33-25)17-11-13-19(14-12-17)38-18-7-4-3-5-8-18/h3-5,7-8,11-16,20-21H,2,6,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,37)/t20-,21-/m1/s1.

What are the key properties of 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 142369276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).