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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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).