N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

C21H20N2O6 — CID 23555616

IUPACN-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIInChI=1S/C21H20N2O6/c1-3-27-19-16(26-2)7-5-13-9-14(21(25)23-18(13)19)20(24)22-10-12-4-6-15-17(8-12)29-11-28-15/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOIWFQOYUQJELRA-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.59
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 23555616) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID23555616
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIInChI=1S/C21H20N2O6/c1-3-27-19-16(26-2)7-5-13-9-14(21(25)23-18(13)19)20(24)22-10-12-4-6-15-17(8-12)29-11-28-15/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOIWFQOYUQJELRA-UHFFFAOYSA-N
XLogP2.59
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 23555616) is N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is CCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is OIWFQOYUQJELRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-27-19-16(26-2)7-5-13-9-14(21(25)23-18(13)19)20(24)22-10-12-4-6-15-17(8-12)29-11-28-15/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 2.59, 6 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)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23555616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).