7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline

C15H23NO — CID 168846379

IUPAC7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1C(C)(C)C)CN(C)CC2
InChIInChI=1S/C15H23NO/c1-15(2,3)13-8-12-10-16(4)7-6-11(12)9-14(13)17-5/h8-9H,6-7,10H2,1-5H3/i5D3
InChIKeyZHCBCQHAMYPWRL-VPYROQPTSA-N
MW236.37 g/mol
LogP2.98
Rot. Bonds2

About 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline

7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline (PubChem CID 168846379) has the molecular formula C15H23NO and a molecular weight of 236.37 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline
PubChem CID168846379
Molecular FormulaC15H23NO
Molecular Weight236.37 g/mol
Exact Mass236.20
IUPAC Name7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1C(C)(C)C)CN(C)CC2
InChIInChI=1S/C15H23NO/c1-15(2,3)13-8-12-10-16(4)7-6-11(12)9-14(13)17-5/h8-9H,6-7,10H2,1-5H3/i5D3
InChIKeyZHCBCQHAMYPWRL-VPYROQPTSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinolin-7-amine
CID 168846425
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 168846390
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846404
N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)formamide
CID 167049883
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 134564645
6,7-diethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395760
iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 23621205
7-deuterio-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 175826905
17,18-dimethoxy-11-methyl-11-azatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaene
CID 46217704
2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol
CID 126672278

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline (CID 168846379) is 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline is [2H]C([2H])([2H])Oc1cc2c(cc1C(C)(C)C)CN(C)CC2.
What is the InChIKey of 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZHCBCQHAMYPWRL-VPYROQPTSA-N. The full InChI is InChI=1S/C15H23NO/c1-15(2,3)13-8-12-10-16(4)7-6-11(12)9-14(13)17-5/h8-9H,6-7,10H2,1-5H3/i5D3.
What are the key properties of 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline has a molecular weight of 236.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168846379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).