3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one

C40H41ClN2O3 — CID 158974285

IUPAC3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(C(C)(C)C)cc3)cc2c1
InChIInChI=1S/C20H20ClNO.C20H21NO2/c1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(21)22-18;1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(22)21-18/h5-12H,1-4H3;5-12H,1-4H3,(H,21,22)
InChIKeyJOEPEXUCCZTRFV-UHFFFAOYSA-N
MW633.23 g/mol
LogP10.36
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one

3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one (PubChem CID 158974285) has the molecular formula C40H41ClN2O3 and a molecular weight of 633.23 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one
PubChem CID158974285
Molecular FormulaC40H41ClN2O3
Molecular Weight633.23 g/mol
Exact Mass632.28
IUPAC Name3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(C(C)(C)C)cc3)cc2c1
InChIInChI=1S/C20H20ClNO.C20H21NO2/c1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(21)22-18;1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(22)21-18/h5-12H,1-4H3;5-12H,1-4H3,(H,21,22)
InChIKeyJOEPEXUCCZTRFV-UHFFFAOYSA-N
XLogP10.36
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.23
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 5095364
9-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 16008855
9-chloro-N-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 16008909
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1220614
N-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1220994
N-(4-chlorophenyl)-7-methoxy-2-phenylquinoline-4-carboxamide
CID 164619676
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1022743
N-(3-chloro-2-methylphenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1220190
N-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221341
N-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221352
(E)-3-(2-chloro-6-methoxy-3-quinolyl)-1-(2-naphthyl)prop-2-en-1-one
CID 45257570
9-chloro-N-(4-methoxy-2-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxamide
CID 137649472

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one (CID 158974285) is 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(C(C)(C)C)cc3)cc2c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is JOEPEXUCCZTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO.C20H21NO2/c1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(21)22-18;1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(22)21-18/h5-12H,1-4H3;5-12H,1-4H3,(H,21,22).
What are the key properties of 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one?
3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 633.23 g/mol, XLogP of 10.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 158974285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).