7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H26N6O4S — CID 139497253

About 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 139497253) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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: 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 139497253
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
• InChI: InChI=1S/C27H26N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,6,9-10,12-13,17H,1,4-5,7-8,11,14H2,2H3,(H,30,35)(H,31,36)
• InChIKey: OJDOTOOZNIVHQB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 139497253) is 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1.

What is the InChIKey of 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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 OJDOTOOZNIVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,6,9-10,12-13,17H,1,4-5,7-8,11,14H2,2H3,(H,30,35)(H,31,36).

What are the key properties of 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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 530.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-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 139497253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).