(5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one

C38H39Cl2N7O3 — CID 177215642

About (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one

(5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 177215642) has the molecular formula C38H39Cl2N7O3 and a molecular weight of 712.68 g/mol. Its IUPAC name is (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

• Compound Name: (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one
• PubChem CID: 177215642
• Molecular Formula: C38H39Cl2N7O3
• Molecular Weight: 712.68 g/mol
• Exact Mass: 711.25
• IUPAC Name: (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4C(O)N(C)N=C5)c3Cl)c2Cl)cc2c1[C@H](N1CC[C@@]3(CCCC(=O)N3)C1)CC2
• InChI: InChI=1S/C38H39Cl2N7O3/c1-21-17-23-19-41-46(2)37(49)32(23)35(42-21)43-27-10-5-8-25(34(27)40)24-7-4-9-26(33(24)39)28-18-22-12-13-29(31(22)36(44-28)50-3)47-16-15-38(20-47)14-6-11-30(48)45-38/h4-5,7-10,17-19,29,37,49H,6,11-16,20H2,1-3H3,(H,42,43)(H,45,48)/t29-,37?,38+/m1/s1
• InChIKey: JLGJFTQLPCDUON-HNPKKWQKSA-N
• XLogP: 7.18
• TPSA: 115.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

The IUPAC name of (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one (CID 177215642) is (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one.

What is the SMILES notation for (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

The canonical SMILES for (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4C(O)N(C)N=C5)c3Cl)c2Cl)cc2c1[C@H](N1CC[C@@]3(CCCC(=O)N3)C1)CC2.

What is the InChIKey of (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

The InChIKey is JLGJFTQLPCDUON-HNPKKWQKSA-N. The full InChI is InChI=1S/C38H39Cl2N7O3/c1-21-17-23-19-41-46(2)37(49)32(23)35(42-21)43-27-10-5-8-25(34(27)40)24-7-4-9-26(33(24)39)28-18-22-12-13-29(31(22)36(44-28)50-3)47-16-15-38(20-47)14-6-11-30(48)45-38/h4-5,7-10,17-19,29,37,49H,6,11-16,20H2,1-3H3,(H,42,43)(H,45,48)/t29-,37?,38+/m1/s1.

What are the key properties of (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one?

(5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 712.68 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(7R)-3-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 177215642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).