5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one

C37H36Cl2N8O4 — CID 177215004

About 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one

5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177215004) has the molecular formula C37H36Cl2N8O4 and a molecular weight of 727.65 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215004
• Molecular Formula: C37H36Cl2N8O4
• Molecular Weight: 727.65 g/mol
• Exact Mass: 726.22
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@]3(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C37H36Cl2N8O4/c1-45-35(49)30-22(18-41-45)11-13-40-33(30)42-26-8-4-6-24(32(26)39)23-5-3-7-25(31(23)38)27-17-21-9-10-28(29(21)34(43-27)51-2)46-14-12-37(19-46)20-47(15-16-48)36(50)44-37/h3-8,11,13,17-18,28,48H,9-10,12,14-16,19-20H2,1-2H3,(H,40,42)(H,44,50)/t28-,37+/m0/s1
• InChIKey: QDIZCQOJWMHHHB-VWLRAHFJSA-N
• XLogP: 5.57
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	5.57
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-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one (CID 177215004) is 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(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-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is QDIZCQOJWMHHHB-VWLRAHFJSA-N. The full InChI is InChI=1S/C37H36Cl2N8O4/c1-45-35(49)30-22(18-41-45)11-13-40-33(30)42-26-8-4-6-24(32(26)39)23-5-3-7-25(31(23)38)27-17-21-9-10-28(29(21)34(43-27)51-2)46-14-12-37(19-46)20-47(15-16-48)36(50)44-37/h3-8,11,13,17-18,28,48H,9-10,12,14-16,19-20H2,1-2H3,(H,40,42)(H,44,50)/t28-,37+/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one?

5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 727.65 g/mol, XLogP of 5.57, 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-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177215004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).