5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

C38H38Cl2N8O4 — CID 177216629

About 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177216629) has the molecular formula C38H38Cl2N8O4 and a molecular weight of 741.68 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177216629
• Molecular Formula: C38H38Cl2N8O4
• Molecular Weight: 741.68 g/mol
• Exact Mass: 740.24
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1[C@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C38H38Cl2N8O4/c1-21-16-23-18-41-46(2)36(50)31(23)34(42-21)43-27-9-5-7-25(33(27)40)24-6-4-8-26(32(24)39)28-17-22-10-11-29(30(22)35(44-28)52-3)47-13-12-38(19-47)20-48(14-15-49)37(51)45-38/h4-9,16-18,29,49H,10-15,19-20H2,1-3H3,(H,42,43)(H,45,51)/t29-,38+/m1/s1
• InChIKey: BKRJBCRWSYILDX-SBVPHTNJSA-N
• XLogP: 5.87
• 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	741.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (CID 177216629) is 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1[C@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is BKRJBCRWSYILDX-SBVPHTNJSA-N. The full InChI is InChI=1S/C38H38Cl2N8O4/c1-21-16-23-18-41-46(2)36(50)31(23)34(42-21)43-27-9-5-7-25(33(27)40)24-6-4-8-26(32(24)39)28-17-22-10-11-29(30(22)35(44-28)52-3)47-13-12-38(19-47)20-48(14-15-49)37(51)45-38/h4-9,16-18,29,49H,10-15,19-20H2,1-3H3,(H,42,43)(H,45,51)/t29-,38+/m1/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 741.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 177216629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).