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

C40H42Cl2N8O4 — CID 177216383

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

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177216383) has the molecular formula C40H42Cl2N8O4 and a molecular weight of 769.73 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177216383
• Molecular Formula: C40H42Cl2N8O4
• Molecular Weight: 769.73 g/mol
• Exact Mass: 768.27
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• SMILES: COCCN1CC[C@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C)cc8cnn(C)c(=O)c78)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C40H42Cl2N8O4/c1-23-19-25-21-43-48(2)38(51)33(25)36(44-23)45-29-10-6-8-27(35(29)42)26-7-5-9-28(34(26)41)30-20-24-11-12-31(32(24)37(46-30)54-4)50-16-14-40(22-50)13-15-49(17-18-53-3)39(52)47-40/h5-10,19-21,31H,11-18,22H2,1-4H3,(H,44,45)(H,47,52)/t31-,40+/m0/s1
• InChIKey: CBJOTMFUOSDTMP-FSDHKBRXSA-N
• XLogP: 6.92
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.73
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (CID 177216383) is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is COCCN1CC[C@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C)cc8cnn(C)c(=O)c78)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O.

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

The InChIKey is CBJOTMFUOSDTMP-FSDHKBRXSA-N. The full InChI is InChI=1S/C40H42Cl2N8O4/c1-23-19-25-21-43-48(2)38(51)33(25)36(44-23)45-29-10-6-8-27(35(29)42)26-7-5-9-28(34(26)41)30-20-24-11-12-31(32(24)37(46-30)54-4)50-16-14-40(22-50)13-15-49(17-18-53-3)39(52)47-40/h5-10,19-21,31H,11-18,22H2,1-4H3,(H,44,45)(H,47,52)/t31-,40+/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 769.73 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177216383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).