propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate

C21H22N2O3 — CID 5059866

IUPACpropan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)C1CC=CCC1C(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3
InChIKeyUWFUQBJWSJTGPZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.60
Rot. Bonds3

About propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate

propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 5059866) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID5059866
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namepropan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)C1CC=CCC1C(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3
InChIKeyUWFUQBJWSJTGPZ-UHFFFAOYSA-N
XLogP3.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate (CID 5059866) is propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate is CC(C)OC(=O)C1CC=CCC1C(=O)N1C=Cc2ccccc2C1C#N.
What is the InChIKey of propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is UWFUQBJWSJTGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3.
What are the key properties of propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate?
propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(1-cyano-1H-isoquinoline-2-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5059866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).