1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline

C25H22ClNO — CID 154487575

IUPAC1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline
SMILESCOc1cccc(-c2c(-c3c(C)cccc3C)nc(Cl)c3ccc(C)cc23)c1
InChIInChI=1S/C25H22ClNO/c1-15-11-12-20-21(13-15)23(18-9-6-10-19(14-18)28-4)24(27-25(20)26)22-16(2)7-5-8-17(22)3/h5-14H,1-4H3
InChIKeyNKLQCNOUZWAXOX-UHFFFAOYSA-N
MW387.91 g/mol
LogP7.16
Rot. Bonds3

About 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline

1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline (PubChem CID 154487575) has the molecular formula C25H22ClNO and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline.

Molecular Properties

Compound Name1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline
PubChem CID154487575
Molecular FormulaC25H22ClNO
Molecular Weight387.91 g/mol
Exact Mass387.14
IUPAC Name1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline
SMILESCOc1cccc(-c2c(-c3c(C)cccc3C)nc(Cl)c3ccc(C)cc23)c1
InChIInChI=1S/C25H22ClNO/c1-15-11-12-20-21(13-15)23(18-9-6-10-19(14-18)28-4)24(27-25(20)26)22-16(2)7-5-8-17(22)3/h5-14H,1-4H3
InChIKeyNKLQCNOUZWAXOX-UHFFFAOYSA-N
XLogP7.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-methoxyphenyl)-7-methylquinazoline
CID 174533075
N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine
CID 142740524
1-(3-methoxyphenyl)-7-methylnaphthalene
CID 59399527
2-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
4-(3-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-3-(3-methylphenyl)isoquinolin-1-amine
CID 142740519
2-(3-methoxyphenyl)-1,3,5-trimethylbenzene
CID 66916575
1-chloro-7-methoxy-3,4-bis(4-methoxyphenyl)isoquinoline
CID 101082516
2-(3-methoxyphenyl)-7-methylquinazolin-4-amine
CID 71193032
2-chloro-6-(3-methoxyphenyl)-4,5-dimethylpyridine-3-carbonitrile
CID 94282086
5-(3-methoxyphenyl)-2,6-dimethylpyrimidin-4-amine
CID 15280859
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
1,3,5-trichloro-2-(3-methoxyphenyl)benzene
CID 57304526

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline?
The IUPAC name of 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline (CID 154487575) is 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline.
What is the SMILES notation for 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline?
The canonical SMILES for 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline is COc1cccc(-c2c(-c3c(C)cccc3C)nc(Cl)c3ccc(C)cc23)c1.
What is the InChIKey of 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline?
The InChIKey is NKLQCNOUZWAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO/c1-15-11-12-20-21(13-15)23(18-9-6-10-19(14-18)28-4)24(27-25(20)26)22-16(2)7-5-8-17(22)3/h5-14H,1-4H3.
What are the key properties of 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline?
1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline has a molecular weight of 387.91 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline is sourced from PubChem (CID 154487575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).