cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate

C23H30N2O4 — CID 174836036

IUPACcyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2c(CCC(=O)OC2CCCCC2)n1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-20-15-16-9-7-8-12-18(16)19(24-20)13-14-21(26)28-17-10-5-4-6-11-17/h7-9,12,15,17H,4-6,10-11,13-14H2,1-3H3,(H,24,25,27)
InChIKeyZLJOEOZRSMQFNQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.39
Rot. Bonds5

About cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate

cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate (PubChem CID 174836036) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate.

Molecular Properties

Compound Namecyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate
PubChem CID174836036
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namecyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2c(CCC(=O)OC2CCCCC2)n1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-20-15-16-9-7-8-12-18(16)19(24-20)13-14-21(26)28-17-10-5-4-6-11-17/h7-9,12,15,17H,4-6,10-11,13-14H2,1-3H3,(H,24,25,27)
InChIKeyZLJOEOZRSMQFNQ-UHFFFAOYSA-N
XLogP5.39
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate 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 cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate?
The IUPAC name of cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate (CID 174836036) is cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate.
What is the SMILES notation for cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate?
The canonical SMILES for cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate is CC(C)(C)OC(=O)Nc1cc2ccccc2c(CCC(=O)OC2CCCCC2)n1.
What is the InChIKey of cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate?
The InChIKey is ZLJOEOZRSMQFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-20-15-16-9-7-8-12-18(16)19(24-20)13-14-21(26)28-17-10-5-4-6-11-17/h7-9,12,15,17H,4-6,10-11,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate?
cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate has a molecular weight of 398.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate is sourced from PubChem (CID 174836036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).