propan-2-yl 1-carbamoylisoquinoline-6-carboxylate

C14H14N2O3 — CID 174898667

IUPACpropan-2-yl 1-carbamoylisoquinoline-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(C(N)=O)nccc2c1
InChIInChI=1S/C14H14N2O3/c1-8(2)19-14(18)10-3-4-11-9(7-10)5-6-16-12(11)13(15)17/h3-8H,1-2H3,(H2,15,17)
InChIKeySPUKQRMYFSGVPK-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.90
Rot. Bonds3

About propan-2-yl 1-carbamoylisoquinoline-6-carboxylate

propan-2-yl 1-carbamoylisoquinoline-6-carboxylate (PubChem CID 174898667) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is propan-2-yl 1-carbamoylisoquinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-carbamoylisoquinoline-6-carboxylate
PubChem CID174898667
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namepropan-2-yl 1-carbamoylisoquinoline-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(C(N)=O)nccc2c1
InChIInChI=1S/C14H14N2O3/c1-8(2)19-14(18)10-3-4-11-9(7-10)5-6-16-12(11)13(15)17/h3-8H,1-2H3,(H2,15,17)
InChIKeySPUKQRMYFSGVPK-UHFFFAOYSA-N
XLogP1.90
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 1-carbamoylisoquinoline-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-carbamoylisoquinoline-6-carboxylate?
The IUPAC name of propan-2-yl 1-carbamoylisoquinoline-6-carboxylate (CID 174898667) is propan-2-yl 1-carbamoylisoquinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 1-carbamoylisoquinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 1-carbamoylisoquinoline-6-carboxylate is CC(C)OC(=O)c1ccc2c(C(N)=O)nccc2c1.
What is the InChIKey of propan-2-yl 1-carbamoylisoquinoline-6-carboxylate?
The InChIKey is SPUKQRMYFSGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8(2)19-14(18)10-3-4-11-9(7-10)5-6-16-12(11)13(15)17/h3-8H,1-2H3,(H2,15,17).
What are the key properties of propan-2-yl 1-carbamoylisoquinoline-6-carboxylate?
propan-2-yl 1-carbamoylisoquinoline-6-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-carbamoylisoquinoline-6-carboxylate is sourced from PubChem (CID 174898667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).