4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

C36H39ClN6O4 — CID 177215333

About 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177215333) has the molecular formula C36H39ClN6O4 and a molecular weight of 655.20 g/mol. Its IUPAC name is 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215333
• Molecular Formula: C36H39ClN6O4
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.27
• IUPAC Name: 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2.NC1CCOCC1O
• InChI: InChI=1S/C31H28ClN5O2.C5H11NO2/c1-17-14-20-16-33-37(3)31(38)27(20)29(34-17)35-25-13-7-9-21(18(25)2)23-11-6-12-24(28(23)32)26-15-19-8-5-10-22(19)30(36-26)39-4;6-4-1-2-8-3-5(4)7/h6-7,9,11-16H,5,8,10H2,1-4H3,(H,34,35);4-5,7H,1-3,6H2
• InChIKey: MBCRXRYGTIJXJP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (CID 177215333) is 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2.NC1CCOCC1O.

What is the InChIKey of 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is MBCRXRYGTIJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2.C5H11NO2/c1-17-14-20-16-33-37(3)31(38)27(20)29(34-17)35-25-13-7-9-21(18(25)2)23-11-6-12-24(28(23)32)26-15-19-8-5-10-22(19)30(36-26)39-4;6-4-1-2-8-3-5(4)7/h6-7,9,11-16H,5,8,10H2,1-4H3,(H,34,35);4-5,7H,1-3,6H2.

What are the key properties of 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 655.20 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177215333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).