N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C38H44N10O3S — CID 155662220

About N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 155662220) has the molecular formula C38H44N10O3S and a molecular weight of 720.90 g/mol. Its IUPAC name is N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 155662220
• Molecular Formula: C38H44N10O3S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.33
• IUPAC Name: N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: COc1nnc2ccc(N(C)CCCOC(C)(C)c3cc4c(s3)c3ncc(-c5c(C)nnn5C)cc3n4C(c3ccccc3)C3CCOCC3)nn12
• InChI: InChI=1S/C38H44N10O3S/c1-24-34(46(5)44-40-24)27-21-28-33(39-23-27)36-29(47(28)35(25-11-8-7-9-12-25)26-15-19-50-20-16-26)22-30(52-36)38(2,3)51-18-10-17-45(4)32-14-13-31-41-42-37(49-6)48(31)43-32/h7-9,11-14,21-23,26,35H,10,15-20H2,1-6H3
• InChIKey: WYSHUAYBGGOFAO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 122.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 155662220) is N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1nnc2ccc(N(C)CCCOC(C)(C)c3cc4c(s3)c3ncc(-c5c(C)nnn5C)cc3n4C(c3ccccc3)C3CCOCC3)nn12.

What is the InChIKey of N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is WYSHUAYBGGOFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N10O3S/c1-24-34(46(5)44-40-24)27-21-28-33(39-23-27)36-29(47(28)35(25-11-8-7-9-12-25)26-15-19-50-20-16-26)22-30(52-36)38(2,3)51-18-10-17-45(4)32-14-13-31-41-42-37(49-6)48(31)43-32/h7-9,11-14,21-23,26,35H,10,15-20H2,1-6H3.

What are the key properties of N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 720.90 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]propyl]-3-methoxy-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 155662220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).