5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one

C37H39ClN8O3 — CID 177216177

About 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one

5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177216177) has the molecular formula C37H39ClN8O3 and a molecular weight of 679.23 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177216177
• Molecular Formula: C37H39ClN8O3
• Molecular Weight: 679.23 g/mol
• Exact Mass: 678.28
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1C(N(C)CCC1CCNC(=O)N1)CC2
• InChI: InChI=1S/C37H39ClN8O3/c1-21-25(7-6-10-28(21)43-34-32-23(13-16-39-34)20-41-46(3)36(32)47)26-8-5-9-27(33(26)38)29-19-22-11-12-30(31(22)35(44-29)49-4)45(2)18-15-24-14-17-40-37(48)42-24/h5-10,13,16,19-20,24,30H,11-12,14-15,17-18H2,1-4H3,(H,39,43)(H2,40,42,48)
• InChIKey: GCZBIOVGICLLJV-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.23
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177216177) is 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1C(N(C)CCC1CCNC(=O)N1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is GCZBIOVGICLLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN8O3/c1-21-25(7-6-10-28(21)43-34-32-23(13-16-39-34)20-41-46(3)36(32)47)26-8-5-9-27(33(26)38)29-19-22-11-12-30(31(22)35(44-29)49-4)45(2)18-15-24-14-17-40-37(48)42-24/h5-10,13,16,19-20,24,30H,11-12,14-15,17-18H2,1-4H3,(H,39,43)(H2,40,42,48).

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 679.23 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177216177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).