3,7,8-trimethylisoquinoline

C12H13N — CID 155669978

IUPAC3,7,8-trimethylisoquinoline
SMILESCc1cc2ccc(C)c(C)c2cn1
InChIInChI=1S/C12H13N/c1-8-4-5-11-6-9(2)13-7-12(11)10(8)3/h4-7H,1-3H3
InChIKeyUZEFQPZFOPMNMQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.16
Rot. Bonds

About 3,7,8-trimethylisoquinoline

3,7,8-trimethylisoquinoline (PubChem CID 155669978) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3,7,8-trimethylisoquinoline.

Molecular Properties

Compound Name3,7,8-trimethylisoquinoline
PubChem CID155669978
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3,7,8-trimethylisoquinoline
SMILESCc1cc2ccc(C)c(C)c2cn1
InChIInChI=1S/C12H13N/c1-8-4-5-11-6-9(2)13-7-12(11)10(8)3/h4-7H,1-3H3
InChIKeyUZEFQPZFOPMNMQ-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

azane;3,8-dimethylisoquinoline
CID 175090064
9-fluoro-3,8-dimethylbenzo[h]isoquinoline
CID 59928925
7,8-difluoro-3-methylisoquinoline
CID 169499830
3-methyl-7,8,9,10-tetrahydrobenzo[h]isoquinoline
CID 156549162
2,9-dimethyl-3,8-phenanthroline
CID 132510988
3,7-dimethylisoquinoline-6,8-diol
CID 137277383
2,5,6-trimethylquinoline
CID 13148800
3-methyl-7-pyridin-2-yl-2,8-phenanthroline
CID 168852602
2,4,7,8-tetramethyl-1,10-phenanthroline
CID 10108527
2-[4-(7,8-dimethylisoquinolin-3-yl)piperazin-1-yl]ethanol;hydrochloride
CID 23321170
3,4-dimethylbenzo[a]anthracene
CID 154377924
1,2,7,8-tetramethylbenzo[c][1,8]naphthyridine
CID 150787819

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethylisoquinoline?
The IUPAC name of 3,7,8-trimethylisoquinoline (CID 155669978) is 3,7,8-trimethylisoquinoline.
What is the SMILES notation for 3,7,8-trimethylisoquinoline?
The canonical SMILES for 3,7,8-trimethylisoquinoline is Cc1cc2ccc(C)c(C)c2cn1.
What is the InChIKey of 3,7,8-trimethylisoquinoline?
The InChIKey is UZEFQPZFOPMNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-8-4-5-11-6-9(2)13-7-12(11)10(8)3/h4-7H,1-3H3.
What are the key properties of 3,7,8-trimethylisoquinoline?
3,7,8-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 3,7,8-trimethylisoquinoline is sourced from PubChem (CID 155669978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).