1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline

C25H18N2O — CID 175029706

IUPAC1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
SMILESCOc1ccc(-c2cc3ccccc3c(-c3nccc4ccccc34)n2)cc1
InChIInChI=1S/C25H18N2O/c1-28-20-12-10-18(11-13-20)23-16-19-7-3-5-9-22(19)25(27-23)24-21-8-4-2-6-17(21)14-15-26-24/h2-16H,1H3
InChIKeySQPCCQQFVPOAHI-UHFFFAOYSA-N
MW362.43 g/mol
LogP6.13
Rot. Bonds3

About 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline

1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline (PubChem CID 175029706) has the molecular formula C25H18N2O and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
PubChem CID175029706
Molecular FormulaC25H18N2O
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Name1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
SMILESCOc1ccc(-c2cc3ccccc3c(-c3nccc4ccccc34)n2)cc1
InChIInChI=1S/C25H18N2O/c1-28-20-12-10-18(11-13-20)23-16-19-7-3-5-9-22(19)25(27-23)24-21-8-4-2-6-17(21)14-15-26-24/h2-16H,1H3
InChIKeySQPCCQQFVPOAHI-UHFFFAOYSA-N
XLogP6.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-yl)-3-(4-methoxyphenyl)isoquinoline
CID 44551728
1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
CID 175032072
7-methoxy-1-phenylisoquinoline
CID 86087026
6,7-dimethoxy-1-(4-methoxyphenyl)isoquinoline
CID 50923051
ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
CID 138972364
1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline
CID 58658850
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 58462281
1-(4-pyridin-2-ylphenyl)isoquinoline
CID 58947156
5-(2,5-dimethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 11232865
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
1,3-bis(4-methoxyphenyl)benzo[f]quinoline
CID 17201995

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline?
The IUPAC name of 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline (CID 175029706) is 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline.
What is the SMILES notation for 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline?
The canonical SMILES for 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline is COc1ccc(-c2cc3ccccc3c(-c3nccc4ccccc34)n2)cc1.
What is the InChIKey of 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline?
The InChIKey is SQPCCQQFVPOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O/c1-28-20-12-10-18(11-13-20)23-16-19-7-3-5-9-22(19)25(27-23)24-21-8-4-2-6-17(21)14-15-26-24/h2-16H,1H3.
What are the key properties of 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline?
1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline has a molecular weight of 362.43 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline is sourced from PubChem (CID 175029706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).