1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

C26H29NO — CID 102390709

IUPAC1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(N2CCc3ccccc3C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H29NO/c1-26(2,3)21-11-9-20(10-12-21)25-24-8-6-5-7-19(24)17-18-27(25)22-13-15-23(28-4)16-14-22/h5-16,25H,17-18H2,1-4H3
InChIKeyXEMASAQDLAWDPJ-UHFFFAOYSA-N
MW371.52 g/mol
LogP6.14
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 102390709) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID102390709
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(N2CCc3ccccc3C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H29NO/c1-26(2,3)21-11-9-20(10-12-21)25-24-8-6-5-7-19(24)17-18-27(25)22-13-15-23(28-4)16-14-22/h5-16,25H,17-18H2,1-4H3
InChIKeyXEMASAQDLAWDPJ-UHFFFAOYSA-N
XLogP6.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 18172420
1-(4-methoxyphenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628144
4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
CID 162403120
1-[4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]ethanone
CID 102390710
1-(2-chlorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 3024613
1-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
CID 102289180
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 110288971
(5R)-5-(4-methoxyphenyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 124647171
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
(1R)-1-phenyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 92953927

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (CID 102390709) is 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc(N2CCc3ccccc3C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XEMASAQDLAWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO/c1-26(2,3)21-11-9-20(10-12-21)25-24-8-6-5-7-19(24)17-18-27(25)22-13-15-23(28-4)16-14-22/h5-16,25H,17-18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 371.52 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102390709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).