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

C29H34N2O — CID 25192339

IUPAC2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline
SMILESCCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccccc2C1
InChIInChI=1S/C29H34N2O/c1-4-20-12-8-13-21(5-2)28(20)25-18-27(32-3)29-24(30-25)14-9-15-26(29)31-17-16-22-10-6-7-11-23(22)19-31/h6-8,10-13,18,26H,4-5,9,14-17,19H2,1-3H3
InChIKeyUJAQFXNVJNHNFX-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.32
Rot. Bonds5

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

2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline (PubChem CID 25192339) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline
PubChem CID25192339
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline
SMILESCCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccccc2C1
InChIInChI=1S/C29H34N2O/c1-4-20-12-8-13-21(5-2)28(20)25-18-27(32-3)29-24(30-25)14-9-15-26(29)31-17-16-22-10-6-7-11-23(22)19-31/h6-8,10-13,18,26H,4-5,9,14-17,19H2,1-3H3
InChIKeyUJAQFXNVJNHNFX-UHFFFAOYSA-N
XLogP6.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.32
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)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline (CID 25192339) is 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline is CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccccc2C1.
What is the InChIKey of 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline?
The InChIKey is UJAQFXNVJNHNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-4-20-12-8-13-21(5-2)28(20)25-18-27(32-3)29-24(30-25)14-9-15-26(29)31-17-16-22-10-6-7-11-23(22)19-31/h6-8,10-13,18,26H,4-5,9,14-17,19H2,1-3H3.
What are the key properties of 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline?
2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline has a molecular weight of 426.60 g/mol, XLogP of 6.32, 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)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 25192339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).