1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide

C16H18N2O2 — CID 171704567

IUPAC1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
SMILESC=CCNC(=O)c1cc2ccccc2c(=O)n1CCC
InChIInChI=1S/C16H18N2O2/c1-3-9-17-15(19)14-11-12-7-5-6-8-13(12)16(20)18(14)10-4-2/h3,5-8,11H,1,4,9-10H2,2H3,(H,17,19)
InChIKeyLWIBXTNUBCIRPM-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.33
Rot. Bonds5

About 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide

1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide (PubChem CID 171704567) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
PubChem CID171704567
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
SMILESC=CCNC(=O)c1cc2ccccc2c(=O)n1CCC
InChIInChI=1S/C16H18N2O2/c1-3-9-17-15(19)14-11-12-7-5-6-8-13(12)16(20)18(14)10-4-2/h3,5-8,11H,1,4,9-10H2,2H3,(H,17,19)
InChIKeyLWIBXTNUBCIRPM-UHFFFAOYSA-N
XLogP2.33
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide (CID 171704567) is 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide is C=CCNC(=O)c1cc2ccccc2c(=O)n1CCC.
What is the InChIKey of 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
The InChIKey is LWIBXTNUBCIRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-9-17-15(19)14-11-12-7-5-6-8-13(12)16(20)18(14)10-4-2/h3,5-8,11H,1,4,9-10H2,2H3,(H,17,19).
What are the key properties of 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide is sourced from PubChem (CID 171704567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).