4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

C20H23N3O — CID 118714736

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(N2CCc3ccccc3C2)c(C#N)c1=O
InChIInChI=1S/C20H23N3O/c1-15(2)7-10-22-12-9-19(18(13-21)20(22)24)23-11-8-16-5-3-4-6-17(16)14-23/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3
InChIKeyYYGHRPTXNXCAAD-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.33
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (PubChem CID 118714736) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
PubChem CID118714736
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(N2CCc3ccccc3C2)c(C#N)c1=O
InChIInChI=1S/C20H23N3O/c1-15(2)7-10-22-12-9-19(18(13-21)20(22)24)23-11-8-16-5-3-4-6-17(16)14-23/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3
InChIKeyYYGHRPTXNXCAAD-UHFFFAOYSA-N
XLogP3.33
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (CID 118714736) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is CC(C)CCn1ccc(N2CCc3ccccc3C2)c(C#N)c1=O.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is YYGHRPTXNXCAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(2)7-10-22-12-9-19(18(13-21)20(22)24)23-11-8-16-5-3-4-6-17(16)14-23/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 118714736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).