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

C28H24N6O3S — CID 129233691

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

6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233691) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129233691
• Molecular Formula: C28H24N6O3S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.16
• IUPAC Name: 6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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)NC1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C28H24N6O3S/c1-2-22(35)31-19-9-4-10-20(19)32-26(36)25-24-23-21(11-13-30-27(23)38-25)34(28(37)33-24)18-8-3-6-16(14-18)17-7-5-12-29-15-17/h2-3,5-8,11-15,19-20H,1,4,9-10H2,(H,31,35)(H,32,36)(H,33,37)/t19?,20-/m1/s1
• InChIKey: RPXVMSVDVAEYDF-GFOWMXPYSA-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-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233691) is 6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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)NC1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2cccnc2)c1.

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

The InChIKey is RPXVMSVDVAEYDF-GFOWMXPYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-2-22(35)31-19-9-4-10-20(19)32-26(36)25-24-23-21(11-13-30-27(23)38-25)34(28(37)33-24)18-8-3-6-16(14-18)17-7-5-12-29-15-17/h2-3,5-8,11-15,19-20H,1,4,9-10H2,(H,31,35)(H,32,36)(H,33,37)/t19?,20-/m1/s1.

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

6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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 129233691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).