N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C21H20N2O6 — CID 110326136

IUPACN-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2cc1OC
InChIInChI=1S/C21H20N2O6/c1-26-17-9-14-7-13(21(25)23-15(14)10-18(17)27-2)5-6-22-20(24)12-3-4-16-19(8-12)29-11-28-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBCCRGHINYVEKBP-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.25
Rot. Bonds6

About N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110326136) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110326136
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC NameN-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2cc1OC
InChIInChI=1S/C21H20N2O6/c1-26-17-9-14-7-13(21(25)23-15(14)10-18(17)27-2)5-6-22-20(24)12-3-4-16-19(8-12)29-11-28-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBCCRGHINYVEKBP-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 110326114
4-chloro-N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110326133
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 4182872
N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-fluorobenzamide
CID 110326115
N-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluorobenzamide
CID 110415543
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324561
N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324306
N-[2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110317408
N-[2-(6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 110326012
N-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 16832675
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177196

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 110326136) is N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is COc1cc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2cc1OC.
What is the InChIKey of N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BCCRGHINYVEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-26-17-9-14-7-13(21(25)23-15(14)10-18(17)27-2)5-6-22-20(24)12-3-4-16-19(8-12)29-11-28-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110326136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).