5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one

C34H31Cl2N7O3 — CID 177214727

About 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177214727) has the molecular formula C34H31Cl2N7O3 and a molecular weight of 656.57 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177214727
• Molecular Formula: C34H31Cl2N7O3
• Molecular Weight: 656.57 g/mol
• Exact Mass: 655.19
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
• InChI: InChI=1S/C34H31Cl2N7O3/c1-43-34(45)29-19(16-39-43)13-14-37-32(29)41-25-8-4-6-22(31(25)36)21-5-3-7-23(30(21)35)26-15-18-9-11-24(28(18)33(42-26)46-2)38-17-20-10-12-27(44)40-20/h3-8,13-16,20,24,38H,9-12,17H2,1-2H3,(H,37,41)(H,40,44)
• InChIKey: FTAUKRBJRDFELO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177214727) is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is FTAUKRBJRDFELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N7O3/c1-43-34(45)29-19(16-39-43)13-14-37-32(29)41-25-8-4-6-22(31(25)36)21-5-3-7-23(30(21)35)26-15-18-9-11-24(28(18)33(42-26)46-2)38-17-20-10-12-27(44)40-20/h3-8,13-16,20,24,38H,9-12,17H2,1-2H3,(H,37,41)(H,40,44).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 656.57 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177214727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).