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

C38H41Cl2N7O2 — CID 177214725

About 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-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-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177214725) has the molecular formula C38H41Cl2N7O2 and a molecular weight of 698.70 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-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-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177214725
• Molecular Formula: C38H41Cl2N7O2
• Molecular Weight: 698.70 g/mol
• Exact Mass: 697.27
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• SMILES: C=C(CCCCCN(C)C1CCc2cc(-c3cccc(-c4cccc(Nc5nccc6cnn(C)c(=O)c56)c4Cl)c3Cl)nc(OC)c21)NC
• InChI: InChI=1S/C38H41Cl2N7O2/c1-23(41-2)11-7-6-8-20-46(3)31-17-16-24-21-30(45-37(49-5)32(24)31)28-14-9-12-26(34(28)39)27-13-10-15-29(35(27)40)44-36-33-25(18-19-42-36)22-43-47(4)38(33)48/h9-10,12-15,18-19,21-22,31,41H,1,6-8,11,16-17,20H2,2-5H3,(H,42,44)
• InChIKey: MYWVGWGHZNIKPY-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.70
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-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-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177214725) is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-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-[methyl-[6-(methylamino)hept-6-enyl]amino]-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-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one is C=C(CCCCCN(C)C1CCc2cc(-c3cccc(-c4cccc(Nc5nccc6cnn(C)c(=O)c56)c4Cl)c3Cl)nc(OC)c21)NC.

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

The InChIKey is MYWVGWGHZNIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N7O2/c1-23(41-2)11-7-6-8-20-46(3)31-17-16-24-21-30(45-37(49-5)32(24)31)28-14-9-12-26(34(28)39)27-13-10-15-29(35(27)40)44-36-33-25(18-19-42-36)22-43-47(4)38(33)48/h9-10,12-15,18-19,21-22,31,41H,1,6-8,11,16-17,20H2,2-5H3,(H,42,44).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-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-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 698.70 g/mol, XLogP of 8.33, 13 rotatable bonds, 2 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-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177214725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).