2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline

C30H33F3N2O — CID 25192200

IUPAC2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline
SMILESCCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C30H33F3N2O/c1-4-19-9-6-10-20(5-2)28(19)25-17-27(36-3)29-24(34-25)13-8-14-26(29)35-16-15-21-11-7-12-23(22(21)18-35)30(31,32)33/h6-7,9-12,17,26H,4-5,8,13-16,18H2,1-3H3
InChIKeyWHPOPVNAZREUII-UHFFFAOYSA-N
MW494.60 g/mol
LogP7.34
Rot. Bonds5

About 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline

2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline (PubChem CID 25192200) has the molecular formula C30H33F3N2O and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline
PubChem CID25192200
Molecular FormulaC30H33F3N2O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline
SMILESCCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C30H33F3N2O/c1-4-19-9-6-10-20(5-2)28(19)25-17-27(36-3)29-24(34-25)13-8-14-26(29)35-16-15-21-11-7-12-23(22(21)18-35)30(31,32)33/h6-7,9-12,17,26H,4-5,8,13-16,18H2,1-3H3
InChIKeyWHPOPVNAZREUII-UHFFFAOYSA-N
XLogP7.34
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline (CID 25192200) is 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline is CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline?
The InChIKey is WHPOPVNAZREUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O/c1-4-19-9-6-10-20(5-2)28(19)25-17-27(36-3)29-24(34-25)13-8-14-26(29)35-16-15-21-11-7-12-23(22(21)18-35)30(31,32)33/h6-7,9-12,17,26H,4-5,8,13-16,18H2,1-3H3.
What are the key properties of 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline?
2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 494.60 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylphenyl)-4-methoxy-5-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 25192200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).