6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

C21H27NO3 — CID 166067834

IUPAC6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(Cc1ccc(OC)cc1)NCC2
InChIInChI=1S/C21H27NO3/c1-4-24-20-13-16-10-11-22-19(18(16)14-21(20)25-5-2)12-15-6-8-17(23-3)9-7-15/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3
InChIKeyYHDVIBCDCVYSKO-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.92
Rot. Bonds7

About 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 166067834) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID166067834
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(Cc1ccc(OC)cc1)NCC2
InChIInChI=1S/C21H27NO3/c1-4-24-20-13-16-10-11-22-19(18(16)14-21(20)25-5-2)12-15-6-8-17(23-3)9-7-15/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3
InChIKeyYHDVIBCDCVYSKO-UHFFFAOYSA-N
XLogP3.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-ethoxy-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067832
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3013964
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 3052872
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314
N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine
CID 90656316
(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2049394

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 166067834) is 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(Cc1ccc(OC)cc1)NCC2.
What is the InChIKey of 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YHDVIBCDCVYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-24-20-13-16-10-11-22-19(18(16)14-21(20)25-5-2)12-15-6-8-17(23-3)9-7-15/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3.
What are the key properties of 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 341.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 166067834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).