6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H26N6O3S — CID 129234197

About 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234197) has the molecular formula C29H26N6O3S and a molecular weight of 538.63 g/mol. Its IUPAC name is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129234197
• Molecular Formula: C29H26N6O3S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.18
• IUPAC Name: 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1
• InChI: InChI=1S/C29H26N6O3S/c1-2-23(36)32-18-9-6-10-19(15-18)33-27(37)26-25-24-22(12-14-31-28(24)39-26)35(29(38)34-25)20-11-13-30-21(16-20)17-7-4-3-5-8-17/h2-5,7-8,11-14,16,18-19H,1,6,9-10,15H2,(H,32,36)(H,33,37)(H,34,38)/t18-,19-/m1/s1
• InChIKey: KRORFASSQTWHOT-RTBURBONSA-N
• XLogP: 5.39
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234197) is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@@H]1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1.

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

The InChIKey is KRORFASSQTWHOT-RTBURBONSA-N. The full InChI is InChI=1S/C29H26N6O3S/c1-2-23(36)32-18-9-6-10-19(15-18)33-27(37)26-25-24-22(12-14-31-28(24)39-26)35(29(38)34-25)20-11-13-30-21(16-20)17-7-4-3-5-8-17/h2-5,7-8,11-14,16,18-19H,1,6,9-10,15H2,(H,32,36)(H,33,37)(H,34,38)/t18-,19-/m1/s1.

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

6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-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 538.63 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-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 129234197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).