2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

C24H28N2 — CID 141136078

IUPAC2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C)c(Cn2ccc(CN3CCc4ccccc4C3)c2C)c1
InChIInChI=1S/C24H28N2/c1-18-8-9-19(2)24(14-18)17-26-13-11-22(20(26)3)15-25-12-10-21-6-4-5-7-23(21)16-25/h4-9,11,13-14H,10,12,15-17H2,1-3H3
InChIKeyAGKSOSXRRBMYOD-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.02
Rot. Bonds4

About 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 141136078) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID141136078
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C)c(Cn2ccc(CN3CCc4ccccc4C3)c2C)c1
InChIInChI=1S/C24H28N2/c1-18-8-9-19(2)24(14-18)17-26-13-11-22(20(26)3)15-25-12-10-21-6-4-5-7-23(21)16-25/h4-9,11,13-14H,10,12,15-17H2,1-3H3
InChIKeyAGKSOSXRRBMYOD-UHFFFAOYSA-N
XLogP5.02
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 141136022
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
2-[(2-methyl-1H-pyrrol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 141136072
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668
2-cyclopropyl-6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928853
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
3-(2,3-dihydroindole-1-carbonyl)-1-[(2,5-dimethylphenyl)methyl]pyridin-2-one
CID 7598708
1-[(2,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
CID 115614095
1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
CID 42275697
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
CID 114522227
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 141136078) is 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(C)c(Cn2ccc(CN3CCc4ccccc4C3)c2C)c1.
What is the InChIKey of 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is AGKSOSXRRBMYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2/c1-18-8-9-19(2)24(14-18)17-26-13-11-22(20(26)3)15-25-12-10-21-6-4-5-7-23(21)16-25/h4-9,11,13-14H,10,12,15-17H2,1-3H3.
What are the key properties of 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 344.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,5-dimethylphenyl)methyl]-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141136078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).