2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide

C15H14N2O4 — CID 172905283

IUPAC2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide
SMILESC#CCNC(=O)c1cc2cc(OC)ccc2c(=O)n1OC
InChIInChI=1S/C15H14N2O4/c1-4-7-16-14(18)13-9-10-8-11(20-2)5-6-12(10)15(19)17(13)21-3/h1,5-6,8-9H,7H2,2-3H3,(H,16,18)
InChIKeyFVUKDTIHUJYGTP-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.43
Rot. Bonds4

About 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide

2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide (PubChem CID 172905283) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide
PubChem CID172905283
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide
SMILESC#CCNC(=O)c1cc2cc(OC)ccc2c(=O)n1OC
InChIInChI=1S/C15H14N2O4/c1-4-7-16-14(18)13-9-10-8-11(20-2)5-6-12(10)15(19)17(13)21-3/h1,5-6,8-9H,7H2,2-3H3,(H,16,18)
InChIKeyFVUKDTIHUJYGTP-UHFFFAOYSA-N
XLogP0.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide?
The IUPAC name of 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide (CID 172905283) is 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide.
What is the SMILES notation for 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide?
The canonical SMILES for 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide is C#CCNC(=O)c1cc2cc(OC)ccc2c(=O)n1OC.
What is the InChIKey of 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide?
The InChIKey is FVUKDTIHUJYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-4-7-16-14(18)13-9-10-8-11(20-2)5-6-12(10)15(19)17(13)21-3/h1,5-6,8-9H,7H2,2-3H3,(H,16,18).
What are the key properties of 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide?
2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide has a molecular weight of 286.29 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-1-oxo-N-prop-2-ynylisoquinoline-3-carboxamide is sourced from PubChem (CID 172905283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).