7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one

C29H28ClN3O3 — CID 58438259

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-n3cccn3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN3O3/c1-4-19(2)36-27-18-25-21(16-26(27)35-3)17-28(34)33(29(25)20-6-8-22(30)9-7-20)24-12-10-23(11-13-24)32-15-5-14-31-32/h5-16,18-19,29H,4,17H2,1-3H3/t19-,29?/m1/s1
InChIKeySMESOWQZCFBECR-COBFLCELSA-N
MW502.01 g/mol
LogP6.39
Rot. Bonds7

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 58438259) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID58438259
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-n3cccn3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN3O3/c1-4-19(2)36-27-18-25-21(16-26(27)35-3)17-28(34)33(29(25)20-6-8-22(30)9-7-20)24-12-10-23(11-13-24)32-15-5-14-31-32/h5-16,18-19,29H,4,17H2,1-3H3/t19-,29?/m1/s1
InChIKeySMESOWQZCFBECR-COBFLCELSA-N
XLogP6.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one (CID 58438259) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-n3cccn3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is SMESOWQZCFBECR-COBFLCELSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-4-19(2)36-27-18-25-21(16-26(27)35-3)17-28(34)33(29(25)20-6-8-22(30)9-7-20)24-12-10-23(11-13-24)32-15-5-14-31-32/h5-16,18-19,29H,4,17H2,1-3H3/t19-,29?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 502.01 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-pyrazol-1-ylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).