2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline

C27H32N2 — CID 66994812

IUPAC2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cccc(CC)c1-c1ccc(CN2CCc3ccccc3C2C)c(C)n1
InChIInChI=1S/C27H32N2/c1-5-21-11-9-12-22(6-2)27(21)26-15-14-24(19(3)28-26)18-29-17-16-23-10-7-8-13-25(23)20(29)4/h7-15,20H,5-6,16-18H2,1-4H3
InChIKeyJABPDWFDYOJZPW-UHFFFAOYSA-N
MW384.57 g/mol
LogP6.30
Rot. Bonds5

About 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline

2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 66994812) has the molecular formula C27H32N2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID66994812
Molecular FormulaC27H32N2
Molecular Weight384.57 g/mol
Exact Mass384.26
IUPAC Name2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cccc(CC)c1-c1ccc(CN2CCc3ccccc3C2C)c(C)n1
InChIInChI=1S/C27H32N2/c1-5-21-11-9-12-22(6-2)27(21)26-15-14-24(19(3)28-26)18-29-17-16-23-10-7-8-13-25(23)20(29)4/h7-15,20H,5-6,16-18H2,1-4H3
InChIKeyJABPDWFDYOJZPW-UHFFFAOYSA-N
XLogP6.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline (CID 66994812) is 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline is CCc1cccc(CC)c1-c1ccc(CN2CCc3ccccc3C2C)c(C)n1.
What is the InChIKey of 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JABPDWFDYOJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2/c1-5-21-11-9-12-22(6-2)27(21)26-15-14-24(19(3)28-26)18-29-17-16-23-10-7-8-13-25(23)20(29)4/h7-15,20H,5-6,16-18H2,1-4H3.
What are the key properties of 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 384.57 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 66994812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).