6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H24N6O3S — CID 129222938

About 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129222938) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129222938
• Molecular Formula: C28H24N6O3S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.16
• IUPAC Name: 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3ccncc3)c2)C1
• InChI: InChI=1S/C28H24N6O3S/c1-2-22(35)33-14-4-6-19(16-33)31-26(36)25-24-23-21(10-13-30-27(23)38-25)34(28(37)32-24)20-7-3-5-18(15-20)17-8-11-29-12-9-17/h2-3,5,7-13,15,19H,1,4,6,14,16H2,(H,31,36)(H,32,37)/t19-/m1/s1
• InChIKey: YSNQCLVZKYAEJD-LJQANCHMSA-N
• XLogP: 4.95
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.95
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222938) is 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3ccncc3)c2)C1.

What is the InChIKey of 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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 YSNQCLVZKYAEJD-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-2-22(35)33-14-4-6-19(16-33)31-26(36)25-24-23-21(10-13-30-27(23)38-25)34(28(37)32-24)20-7-3-5-18(15-20)17-8-11-29-12-9-17/h2-3,5,7-13,15,19H,1,4,6,14,16H2,(H,31,36)(H,32,37)/t19-/m1/s1.

What are the key properties of 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-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 129222938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).