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

C17H20N2O3 — CID 175651448

IUPAC6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
SMILESC=CCNC(=O)c1cc2cc(OC)ccc2c(=O)n1CCC
InChIInChI=1S/C17H20N2O3/c1-4-8-18-16(20)15-11-12-10-13(22-3)6-7-14(12)17(21)19(15)9-5-2/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,18,20)
InChIKeyAYJBCIVXJYJQIC-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.34
Rot. Bonds6

About 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide

6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide (PubChem CID 175651448) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
PubChem CID175651448
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
SMILESC=CCNC(=O)c1cc2cc(OC)ccc2c(=O)n1CCC
InChIInChI=1S/C17H20N2O3/c1-4-8-18-16(20)15-11-12-10-13(22-3)6-7-14(12)17(21)19(15)9-5-2/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,18,20)
InChIKeyAYJBCIVXJYJQIC-UHFFFAOYSA-N
XLogP2.34
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
The IUPAC name of 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide (CID 175651448) is 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide.
What is the SMILES notation for 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
The canonical SMILES for 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide is C=CCNC(=O)c1cc2cc(OC)ccc2c(=O)n1CCC.
What is the InChIKey of 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
The InChIKey is AYJBCIVXJYJQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-8-18-16(20)15-11-12-10-13(22-3)6-7-14(12)17(21)19(15)9-5-2/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,18,20).
What are the key properties of 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide?
6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide is sourced from PubChem (CID 175651448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).