6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H25N5O3S — CID 160592682

About 6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 160592682) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 160592682
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: 6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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)C[C@H]1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1
• InChI: InChI=1S/C29H25N5O3S/c1-2-21(35)15-17-8-9-19(14-17)32-27(36)26-25-24-23(11-13-31-28(24)38-26)34(29(37)33-25)20-10-12-30-22(16-20)18-6-4-3-5-7-18/h2-7,10-13,16-17,19H,1,8-9,14-15H2,(H,32,36)(H,33,37)/t17-,19-/m0/s1
• InChIKey: WYVJFUFQBCRJBB-HKUYNNGSSA-N
• XLogP: 6.09
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 160592682) is 6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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)C[C@H]1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1.

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

The InChIKey is WYVJFUFQBCRJBB-HKUYNNGSSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-2-21(35)15-17-8-9-19(14-17)32-27(36)26-25-24-23(11-13-31-28(24)38-26)34(29(37)33-25)20-10-12-30-22(16-20)18-6-4-3-5-7-18/h2-7,10-13,16-17,19H,1,8-9,14-15H2,(H,32,36)(H,33,37)/t17-,19-/m0/s1.

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

6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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 523.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-7-(2-phenyl-4-pyridinyl)-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 160592682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).