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

C27H23N7O4S — CID 129223177

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

6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223177) has the molecular formula C27H23N7O4S and a molecular weight of 541.59 g/mol. Its IUPAC name is 6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129223177
• Molecular Formula: C27H23N7O4S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.15
• IUPAC Name: 6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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)N4c2ncc(Oc3ccccc3)cn2)C1
• InChI: InChI=1S/C27H23N7O4S/c1-2-20(35)33-12-6-7-16(15-33)31-24(36)23-22-21-19(10-11-28-25(21)39-23)34(27(37)32-22)26-29-13-18(14-30-26)38-17-8-4-3-5-9-17/h2-5,8-11,13-14,16H,1,6-7,12,15H2,(H,31,36)(H,32,37)/t16-/m1/s1
• InChIKey: MVOMGCFGSBHFEE-MRXNPFEDSA-N
• XLogP: 4.47
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223177) is 6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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)N4c2ncc(Oc3ccccc3)cn2)C1.

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

The InChIKey is MVOMGCFGSBHFEE-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23N7O4S/c1-2-20(35)33-12-6-7-16(15-33)31-24(36)23-22-21-19(10-11-28-25(21)39-23)34(27(37)32-22)26-29-13-18(14-30-26)38-17-8-4-3-5-9-17/h2-5,8-11,13-14,16H,1,6-7,12,15H2,(H,31,36)(H,32,37)/t16-/m1/s1.

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

6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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 541.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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 129223177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).