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

C39H41ClN8O4 — CID 177215718

About 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177215718) has the molecular formula C39H41ClN8O4 and a molecular weight of 721.26 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215718
• Molecular Formula: C39H41ClN8O4
• Molecular Weight: 721.26 g/mol
• Exact Mass: 720.29
• IUPAC Name: 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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)cc2c1[C@H](N1CC[C@@]3(CCN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C39H41ClN8O4/c1-23-26(6-5-9-29(23)43-35-33-25(12-15-41-35)21-42-46(2)37(33)50)27-7-4-8-28(34(27)40)30-20-24-10-11-31(32(24)36(44-30)52-3)48-17-14-39(22-48)13-16-47(18-19-49)38(51)45-39/h4-9,12,15,20-21,31,49H,10-11,13-14,16-19,22H2,1-3H3,(H,41,43)(H,45,51)/t31-,39+/m1/s1
• InChIKey: JKLAZELUQGSCRP-FADDAYQUSA-N
• XLogP: 5.61
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.26
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177215718) is 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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)cc2c1[C@H](N1CC[C@@]3(CCN(CCO)C(=O)N3)C1)CC2.

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

The InChIKey is JKLAZELUQGSCRP-FADDAYQUSA-N. The full InChI is InChI=1S/C39H41ClN8O4/c1-23-26(6-5-9-29(23)43-35-33-25(12-15-41-35)21-42-46(2)37(33)50)27-7-4-8-28(34(27)40)30-20-24-10-11-31(32(24)36(44-30)52-3)48-17-14-39(22-48)13-16-47(18-19-49)38(51)45-39/h4-9,12,15,20-21,31,49H,10-11,13-14,16-19,22H2,1-3H3,(H,41,43)(H,45,51)/t31-,39+/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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 721.26 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7R)-7-[(5R)-8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-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 177215718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).