7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H27N7O4S — CID 130475596

About 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 130475596) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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: 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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: 130475596
• Molecular Formula: C28H27N7O4S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.18
• IUPAC Name: 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CCC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3cccnn3)cc2C)C1
• InChI: InChI=1S/C28H27N7O4S/c1-3-22(36)34-13-5-6-17(15-34)31-26(37)25-24-23-20(10-12-29-27(23)40-25)35(28(38)32-24)19-9-8-18(14-16(19)2)39-21-7-4-11-30-33-21/h4,7-12,14,17H,3,5-6,13,15H2,1-2H3,(H,31,37)(H,32,38)
• InChIKey: DLXCVFOSPVWUBP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475596) is 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3cccnn3)cc2C)C1.

What is the InChIKey of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 DLXCVFOSPVWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-3-22(36)34-13-5-6-17(15-34)31-26(37)25-24-23-20(10-12-29-27(23)40-25)35(28(38)32-24)19-9-8-18(14-16(19)2)39-21-7-4-11-30-33-21/h4,7-12,14,17H,3,5-6,13,15H2,1-2H3,(H,31,37)(H,32,38).

What are the key properties of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 557.64 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-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 130475596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).