7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

C30H36N8O — CID 176992079

About 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 176992079) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 176992079
• Molecular Formula: C30H36N8O
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.30
• IUPAC Name: 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• SMILES: C=CC12CCC(CN(c3nc(OCC4CCCN4C)nc4cc(-c5c(C)c(C)cc6[nH]ncc56)ncc34)C1)N2
• InChI: InChI=1S/C30H36N8O/c1-5-30-9-8-20(35-30)15-38(17-30)28-23-13-31-26(27-19(3)18(2)11-25-22(27)14-32-36-25)12-24(23)33-29(34-28)39-16-21-7-6-10-37(21)4/h5,11-14,20-21,35H,1,6-10,15-17H2,2-4H3,(H,32,36)
• InChIKey: IBTGGRJPERAICH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 95.09 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	524.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 176992079) is 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is C=CC12CCC(CN(c3nc(OCC4CCCN4C)nc4cc(-c5c(C)c(C)cc6[nH]ncc56)ncc34)C1)N2.

What is the InChIKey of 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is IBTGGRJPERAICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c1-5-30-9-8-20(35-30)15-38(17-30)28-23-13-31-26(27-19(3)18(2)11-25-22(27)14-32-36-25)12-24(23)33-29(34-28)39-16-21-7-6-10-37(21)4/h5,11-14,20-21,35H,1,6-10,15-17H2,2-4H3,(H,32,36).

What are the key properties of 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 524.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176992079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).