1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C14H18N2O — CID 660169

IUPAC1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H18N2O/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-15)14(17)16-13/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyLXOAEMLAVWXIKY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.32
Rot. Bonds2

About 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 660169) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID660169
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H18N2O/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-15)14(17)16-13/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyLXOAEMLAVWXIKY-UHFFFAOYSA-N
XLogP2.32
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 660169) is 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is LXOAEMLAVWXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-15)14(17)16-13/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 660169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).