[2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate

C14H14N4O2 — CID 175545759

IUPAC[2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate
SMILESCC(C#N)(COC(N)=O)Nc1cncc2ccccc12
InChIInChI=1S/C14H14N4O2/c1-14(8-15,9-20-13(16)19)18-12-7-17-6-10-4-2-3-5-11(10)12/h2-7,18H,9H2,1H3,(H2,16,19)
InChIKeyVGWRUUVGAURNTE-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.02
Rot. Bonds4

About [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate

[2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate (PubChem CID 175545759) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate.

Molecular Properties

Compound Name[2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate
PubChem CID175545759
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name[2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate
SMILESCC(C#N)(COC(N)=O)Nc1cncc2ccccc12
InChIInChI=1S/C14H14N4O2/c1-14(8-15,9-20-13(16)19)18-12-7-17-6-10-4-2-3-5-11(10)12/h2-7,18H,9H2,1H3,(H2,16,19)
InChIKeyVGWRUUVGAURNTE-UHFFFAOYSA-N
XLogP2.02
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butylisoquinolin-4-amine
CID 58709881
N-(2-methylbutan-2-yl)isoquinolin-4-amine
CID 71046911
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587163
3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
ethane;2-isoquinolin-4-ylacetonitrile
CID 171567075
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
CID 117072545
2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide
CID 125421894
1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone
CID 91155319
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
3-[(2-cyanoquinolin-4-yl)amino]-2,2-dimethylpropanamide
CID 133318102
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate?
The IUPAC name of [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate (CID 175545759) is [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate.
What is the SMILES notation for [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate?
The canonical SMILES for [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate is CC(C#N)(COC(N)=O)Nc1cncc2ccccc12.
What is the InChIKey of [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate?
The InChIKey is VGWRUUVGAURNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-14(8-15,9-20-13(16)19)18-12-7-17-6-10-4-2-3-5-11(10)12/h2-7,18H,9H2,1H3,(H2,16,19).
What are the key properties of [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate?
[2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate has a molecular weight of 270.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(isoquinolin-4-ylamino)propyl] carbamate is sourced from PubChem (CID 175545759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).