3,6,6-trimethyl-7H-isoquinoline

C12H15N — CID 89038768

IUPAC3,6,6-trimethyl-7H-isoquinoline
SMILESCc1cc2c(cn1)=CCC(C)(C)C=2
InChIInChI=1S/C12H15N/c1-9-6-11-7-12(2,3)5-4-10(11)8-13-9/h4,6-8H,5H2,1-3H3
InChIKeyCXYHSHJUGKWRCC-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.38
Rot. Bonds

About 3,6,6-trimethyl-7H-isoquinoline

3,6,6-trimethyl-7H-isoquinoline (PubChem CID 89038768) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3,6,6-trimethyl-7H-isoquinoline.

Molecular Properties

Compound Name3,6,6-trimethyl-7H-isoquinoline
PubChem CID89038768
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3,6,6-trimethyl-7H-isoquinoline
SMILESCc1cc2c(cn1)=CCC(C)(C)C=2
InChIInChI=1S/C12H15N/c1-9-6-11-7-12(2,3)5-4-10(11)8-13-9/h4,6-8H,5H2,1-3H3
InChIKeyCXYHSHJUGKWRCC-UHFFFAOYSA-N
XLogP1.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,7-Dimethylquinoline
CID 129752244
7-Methyl-3-(trifluoromethyl)-4a,5-dihydroquinoline
CID 163504800
4,4,6-trimethyl-3H-pyridine
CID 57056845
5,5-dimethyl-3H-1,10-phenanthroline
CID 57114855
2-tert-butyl-5-methylidene-4H-pyridine
CID 58468592
3-methyl-8H-isoquinolin-8-ide;yttrium
CID 59098037
3-methyl-5H-isoquinolin-5-ide;yttrium
CID 59098050
3-methyl-5H-quinolin-5-ide;yttrium
CID 59098079
(7S)-7-iodo-3,7-dimethyl-6H-quinoline
CID 68184996
3,3-dimethyl-9H-benzo[g]indol-9-ide;lawrencium
CID 70790261
(6S)-6-methyl-6,7-dihydroisoquinoline
CID 89024028
(7R)-7-methyl-6,7-dihydroquinazoline
CID 89097060

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-7H-isoquinoline?
The IUPAC name of 3,6,6-trimethyl-7H-isoquinoline (CID 89038768) is 3,6,6-trimethyl-7H-isoquinoline.
What is the SMILES notation for 3,6,6-trimethyl-7H-isoquinoline?
The canonical SMILES for 3,6,6-trimethyl-7H-isoquinoline is Cc1cc2c(cn1)=CCC(C)(C)C=2.
What is the InChIKey of 3,6,6-trimethyl-7H-isoquinoline?
The InChIKey is CXYHSHJUGKWRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-6-11-7-12(2,3)5-4-10(11)8-13-9/h4,6-8H,5H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-7H-isoquinoline?
3,6,6-trimethyl-7H-isoquinoline has a molecular weight of 173.26 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-7H-isoquinoline is sourced from PubChem (CID 89038768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).