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

C28H24N6O3S — CID 129233645

About 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233645) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129233645
• Molecular Formula: C28H24N6O3S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.16
• IUPAC Name: 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-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]1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1
• InChI: InChI=1S/C28H24N6O3S/c1-2-22(35)31-17-8-9-18(14-17)32-26(36)25-24-23-21(11-13-30-27(23)38-25)34(28(37)33-24)19-10-12-29-20(15-19)16-6-4-3-5-7-16/h2-7,10-13,15,17-18H,1,8-9,14H2,(H,31,35)(H,32,36)(H,33,37)/t17-,18-/m1/s1
• InChIKey: CJEVONWGXKCHDU-QZTJIDSGSA-N
• XLogP: 4.99
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.99
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)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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233645) is 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-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]1CC[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)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 CJEVONWGXKCHDU-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-2-22(35)31-17-8-9-18(14-17)32-26(36)25-24-23-21(11-13-30-27(23)38-25)34(28(37)33-24)19-10-12-29-20(15-19)16-6-4-3-5-7-16/h2-7,10-13,15,17-18H,1,8-9,14H2,(H,31,35)(H,32,36)(H,33,37)/t17-,18-/m1/s1.

What are the key properties of 6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)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-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)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 524.61 g/mol, XLogP of 4.99, 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)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 129233645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).