1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one

C38H37ClN2O5 — CID 159841793

IUPAC1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C19H18ClNO2.C19H19NO3/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18/h4-12H,1-3H3;4-12H,1-3H3,(H,20,21)
InChIKeyNOTRIMPLGXNTDY-UHFFFAOYSA-N
MW637.18 g/mol
LogP9.34
Rot. Bonds8

About 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one

1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one (PubChem CID 159841793) has the molecular formula C38H37ClN2O5 and a molecular weight of 637.18 g/mol. Its IUPAC name is 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
PubChem CID159841793
Molecular FormulaC38H37ClN2O5
Molecular Weight637.18 g/mol
Exact Mass636.24
IUPAC Name1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C19H18ClNO2.C19H19NO3/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18/h4-12H,1-3H3;4-12H,1-3H3,(H,20,21)
InChIKeyNOTRIMPLGXNTDY-UHFFFAOYSA-N
XLogP9.34
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 5095364
4-chloro-N-[2-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]quinolin-6-yl]benzamide
CID 9547765
2-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)quinoline-4-carboxamide
CID 5052726
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4292437
4-methoxy-N-[2-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]quinolin-6-yl]benzamide
CID 9547768
9-chloro-N-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 16008911
N-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1220994
2-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 1220159
N-(4-chlorophenyl)-7-methoxy-2-phenylquinoline-4-carboxamide
CID 164619676
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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one (CID 159841793) is 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.
What is the InChIKey of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
The InChIKey is NOTRIMPLGXNTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2.C19H19NO3/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18/h4-12H,1-3H3;4-12H,1-3H3,(H,20,21).
What are the key properties of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one has a molecular weight of 637.18 g/mol, XLogP of 9.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 159841793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).