formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile

C18H23N3O2 — CID 144639160

IUPACformaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile
SMILESC=O.C=O.CCCC(C)N(C)c1ccc2c(C#N)nccc2c1
InChIInChI=1S/C16H19N3.2CH2O/c1-4-5-12(2)19(3)14-6-7-15-13(10-14)8-9-18-16(15)11-17;2*1-2/h6-10,12H,4-5H2,1-3H3;2*1H2
InChIKeySCPMNQMOQSQUSG-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.36
Rot. Bonds4

About formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile

formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile (PubChem CID 144639160) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Nameformaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile
PubChem CID144639160
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameformaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile
SMILESC=O.C=O.CCCC(C)N(C)c1ccc2c(C#N)nccc2c1
InChIInChI=1S/C16H19N3.2CH2O/c1-4-5-12(2)19(3)14-6-7-15-13(10-14)8-9-18-16(15)11-17;2*1-2/h6-10,12H,4-5H2,1-3H3;2*1H2
InChIKeySCPMNQMOQSQUSG-UHFFFAOYSA-N
XLogP3.36
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(dimethylamino)isoquinoline-1-carbonitrile
CID 82571507
6-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]amino]isoquinoline-1-carbonitrile;6-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylamino]isoquinoline-1-carbonitrile;6-[[(2R)-1-hydroxypropan-2-yl]amino]isoquinoline-1-carbonitrile;6-[[(2R)-1-hydroxypropan-2-yl]-methylamino]isoquinoline-1-carbonitrile;6-[methyl-[(2R)-1-oxopropan-2-yl]amino]isoquinoline-1-carbonitrile
CID 161071792
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile
CID 125482349
6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile
CID 129387206
2-(ethylaminomethyl)-N-methyl-N-pentan-2-ylpyridin-4-amine
CID 62283982
1-N,4-dimethyl-1-N-pentan-2-ylbenzene-1,3-diamine
CID 62910764
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
7-chloro-N-methyl-N-pentan-2-ylquinolin-4-amine
CID 175101237
N,3-dimethyl-4-(methylaminomethyl)-N-pentan-2-ylaniline
CID 62134513
6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile
CID 144639146
1-[2-amino-5-[methyl(pentan-2-yl)amino]phenyl]ethanone
CID 104612387

Frequently Asked Questions

What is the IUPAC name of formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile?
The IUPAC name of formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile (CID 144639160) is formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile.
What is the SMILES notation for formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile?
The canonical SMILES for formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile is C=O.C=O.CCCC(C)N(C)c1ccc2c(C#N)nccc2c1.
What is the InChIKey of formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile?
The InChIKey is SCPMNQMOQSQUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3.2CH2O/c1-4-5-12(2)19(3)14-6-7-15-13(10-14)8-9-18-16(15)11-17;2*1-2/h6-10,12H,4-5H2,1-3H3;2*1H2.
What are the key properties of formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile?
formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile is sourced from PubChem (CID 144639160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).