[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

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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).