7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

C33H34ClN3O3 — CID 67391747

About 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67391747) has the molecular formula C33H34ClN3O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 67391747
• Molecular Formula: C33H34ClN3O3
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.23
• IUPAC Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h6-17,19-20,22,33H,5,18,21H2,1-4H3
• InChIKey: KGABRCQQSZHECR-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67391747) is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is KGABRCQQSZHECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23/h6-17,19-20,22,33H,5,18,21H2,1-4H3.

What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 556.11 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67391747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).