2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile

C21H21N3O2 — CID 71899956

IUPAC2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(Cc1cn3ccccc3c1C#N)CC2
InChIInChI=1S/C21H21N3O2/c1-25-20-9-15-6-8-23(12-16(15)10-21(20)26-2)13-17-14-24-7-4-3-5-19(24)18(17)11-22/h3-5,7,9-10,14H,6,8,12-13H2,1-2H3
InChIKeyFMTKTAWNOWYLBF-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.39
Rot. Bonds4

About 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile (PubChem CID 71899956) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile
PubChem CID71899956
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(Cc1cn3ccccc3c1C#N)CC2
InChIInChI=1S/C21H21N3O2/c1-25-20-9-15-6-8-23(12-16(15)10-21(20)26-2)13-17-14-24-7-4-3-5-19(24)18(17)11-22/h3-5,7,9-10,14H,6,8,12-13H2,1-2H3
InChIKeyFMTKTAWNOWYLBF-UHFFFAOYSA-N
XLogP3.39
TPSA49.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile (CID 71899956) is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile is COc1cc2c(cc1OC)CN(Cc1cn3ccccc3c1C#N)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile?
The InChIKey is FMTKTAWNOWYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-25-20-9-15-6-8-23(12-16(15)10-21(20)26-2)13-17-14-24-7-4-3-5-19(24)18(17)11-22/h3-5,7,9-10,14H,6,8,12-13H2,1-2H3.
What are the key properties of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile?
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 71899956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).