(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C15H23NO2 — CID 42056014

IUPAC(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C(C)(C)C)NCC2
InChIInChI=1S/C15H23NO2/c1-15(2,3)14-11-9-13(18-5)12(17-4)8-10(11)6-7-16-14/h8-9,14,16H,6-7H2,1-5H3/t14-/m1/s1
InChIKeyFOAHVIKIRZCFDA-CQSZACIVSA-N
MW249.35 g/mol
LogP2.94
Rot. Bonds2

About (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 42056014) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID42056014
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C(C)(C)C)NCC2
InChIInChI=1S/C15H23NO2/c1-15(2,3)14-11-9-13(18-5)12(17-4)8-10(11)6-7-16-14/h8-9,14,16H,6-7H2,1-5H3/t14-/m1/s1
InChIKeyFOAHVIKIRZCFDA-CQSZACIVSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dimethoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970448
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
6,7-dimethoxy-1-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106777713
1-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 45158331
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
6,7-dimethoxy-1-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 112511947
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143

Frequently Asked Questions

What is the IUPAC name of (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 42056014) is (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)[C@H](C(C)(C)C)NCC2.
What is the InChIKey of (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FOAHVIKIRZCFDA-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)14-11-9-13(18-5)12(17-4)8-10(11)6-7-16-14/h8-9,14,16H,6-7H2,1-5H3/t14-/m1/s1.
What are the key properties of (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 249.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 42056014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).