5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one

C37H37ClN8O3 — CID 177216712

About 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177216712) has the molecular formula C37H37ClN8O3 and a molecular weight of 677.21 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177216712
• Molecular Formula: C37H37ClN8O3
• Molecular Weight: 677.21 g/mol
• Exact Mass: 676.27
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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(N1CCC3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C37H37ClN8O3/c1-21-24(6-5-9-27(21)42-33-31-23(12-15-39-33)19-41-45(2)35(31)47)25-7-4-8-26(32(25)38)28-18-22-10-11-29(30(22)34(43-28)49-3)46-17-14-37(20-46)13-16-40-36(48)44-37/h4-9,12,15,18-19,29H,10-11,13-14,16-17,20H2,1-3H3,(H,39,42)(H2,40,44,48)
• InChIKey: HPMXDZOLQFMWDT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.21
LogP ≤ 5	5.91
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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177216712) is 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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(N1CCC3(CCNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is HPMXDZOLQFMWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN8O3/c1-21-24(6-5-9-27(21)42-33-31-23(12-15-39-33)19-41-45(2)35(31)47)25-7-4-8-26(32(25)38)28-18-22-10-11-29(30(22)34(43-28)49-3)46-17-14-37(20-46)13-16-40-36(48)44-37/h4-9,12,15,18-19,29H,10-11,13-14,16-17,20H2,1-3H3,(H,39,42)(H2,40,44,48).

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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 677.21 g/mol, XLogP of 5.91, 6 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-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-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 177216712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).