1,6,7-trimethylisoquinoline

C12H13N — CID 138751801

IUPAC1,6,7-trimethylisoquinoline
SMILESCc1cc2ccnc(C)c2cc1C
InChIInChI=1S/C12H13N/c1-8-6-11-4-5-13-10(3)12(11)7-9(8)2/h4-7H,1-3H3
InChIKeyQYPRHYXORJHBDM-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.16
Rot. Bonds

About 1,6,7-trimethylisoquinoline

1,6,7-trimethylisoquinoline (PubChem CID 138751801) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,6,7-trimethylisoquinoline.

Molecular Properties

Compound Name1,6,7-trimethylisoquinoline
PubChem CID138751801
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1,6,7-trimethylisoquinoline
SMILESCc1cc2ccnc(C)c2cc1C
InChIInChI=1S/C12H13N/c1-8-6-11-4-5-13-10(3)12(11)7-9(8)2/h4-7H,1-3H3
InChIKeyQYPRHYXORJHBDM-UHFFFAOYSA-N
XLogP3.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,7-dimethoxy-1-methylisoquinoline
CID 20725
1,7-dimethylisoquinoline
CID 59050335
1,6-dimethylisoquinoline;ethane
CID 156751069
7-bromo-6-methoxy-1-methylisoquinoline
CID 84707562
6-bromo-1-methylisoquinoline
CID 74889121
7-hydroxy-1-methylisoquinoline-6-carbonitrile
CID 163482743
(1-methylisoquinolin-6-yl)methanol
CID 117277021
1-methyl-6-methylsulfonylisoquinoline
CID 125457788
N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine
CID 153387755
O-[(1-methylisoquinolin-7-yl)methyl]hydroxylamine
CID 117281171
5-(1-methylisoquinolin-7-yl)-1H-pyrazol-3-amine
CID 117322043
1-amino-7-methylisoquinoline-6-carboxamide;6,7-dimethylisoquinolin-1-amine
CID 91081675

Frequently Asked Questions

What is the IUPAC name of 1,6,7-trimethylisoquinoline?
The IUPAC name of 1,6,7-trimethylisoquinoline (CID 138751801) is 1,6,7-trimethylisoquinoline.
What is the SMILES notation for 1,6,7-trimethylisoquinoline?
The canonical SMILES for 1,6,7-trimethylisoquinoline is Cc1cc2ccnc(C)c2cc1C.
What is the InChIKey of 1,6,7-trimethylisoquinoline?
The InChIKey is QYPRHYXORJHBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-8-6-11-4-5-13-10(3)12(11)7-9(8)2/h4-7H,1-3H3.
What are the key properties of 1,6,7-trimethylisoquinoline?
1,6,7-trimethylisoquinoline has a molecular weight of 171.24 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7-trimethylisoquinoline is sourced from PubChem (CID 138751801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).