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

C18H24N2O — CID 141136022

IUPAC2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOCCn1ccc(CN2CCc3ccccc3C2)c1C
InChIInChI=1S/C18H24N2O/c1-15-17(8-10-20(15)11-12-21-2)13-19-9-7-16-5-3-4-6-18(16)14-19/h3-6,8,10H,7,9,11-14H2,1-2H3
InChIKeyBNHFDNVVSRBJKP-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.00
Rot. Bonds5

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

2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 141136022) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID141136022
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOCCn1ccc(CN2CCc3ccccc3C2)c1C
InChIInChI=1S/C18H24N2O/c1-15-17(8-10-20(15)11-12-21-2)13-19-9-7-16-5-3-4-6-18(16)14-19/h3-6,8,10H,7,9,11-14H2,1-2H3
InChIKeyBNHFDNVVSRBJKP-UHFFFAOYSA-N
XLogP3.00
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 141136022) is 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is COCCn1ccc(CN2CCc3ccccc3C2)c1C.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BNHFDNVVSRBJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-15-17(8-10-20(15)11-12-21-2)13-19-9-7-16-5-3-4-6-18(16)14-19/h3-6,8,10H,7,9,11-14H2,1-2H3.
What are the key properties of 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 284.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-2-methylpyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141136022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).