N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C21H18N2O5 — CID 54679959

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C21H18N2O5/c1-2-9-23-15-6-4-3-5-14(15)19(24)18(21(23)26)20(25)22-11-13-7-8-16-17(10-13)28-12-27-16/h2-8,10,24H,1,9,11-12H2,(H,22,25)
InChIKeyDCINNHXNUUXKKP-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.55
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54679959) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54679959
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C21H18N2O5/c1-2-9-23-15-6-4-3-5-14(15)19(24)18(21(23)26)20(25)22-11-13-7-8-16-17(10-13)28-12-27-16/h2-8,10,24H,1,9,11-12H2,(H,22,25)
InChIKeyDCINNHXNUUXKKP-UHFFFAOYSA-N
XLogP2.55
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54679959) is N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is DCINNHXNUUXKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-2-9-23-15-6-4-3-5-14(15)19(24)18(21(23)26)20(25)22-11-13-7-8-16-17(10-13)28-12-27-16/h2-8,10,24H,1,9,11-12H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54679959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).