N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

C21H22N2O7 — CID 54682420

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cc(OC)c(OC)cc3[nH]c2=O)cc1OC
InChIInChI=1S/C21H22N2O7/c1-27-14-6-5-11(7-15(14)28-2)10-22-20(25)18-19(24)12-8-16(29-3)17(30-4)9-13(12)23-21(18)26/h5-9H,10H2,1-4H3,(H,22,25)(H2,23,24,26)
InChIKeyXBDMOTHFJHPUAM-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.20
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 54682420) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID54682420
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cc(OC)c(OC)cc3[nH]c2=O)cc1OC
InChIInChI=1S/C21H22N2O7/c1-27-14-6-5-11(7-15(14)28-2)10-22-20(25)18-19(24)12-8-16(29-3)17(30-4)9-13(12)23-21(18)26/h5-9H,10H2,1-4H3,(H,22,25)(H2,23,24,26)
InChIKeyXBDMOTHFJHPUAM-UHFFFAOYSA-N
XLogP2.20
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
CID 54703015
4-hydroxy-N-(3-hydroxypropyl)-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
CID 54682415
3-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]propyl-dimethylazanium
CID 54675903
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670
N-[3-(diethylamino)propyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 54733002
4-hydroxy-6,7-dimethoxy-2-oxo-N-(2-piperazin-1-ylethyl)-1H-quinoline-3-carboxamide
CID 54675898
butyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]ethyl]-methylazanium
CID 54675917
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 71506124
N-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682382
3,4-dimethoxy-N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzamide
CID 110666084
N-[2-(3,4-diethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54740507
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide (CID 54682420) is N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide is COc1ccc(CNC(=O)c2c(O)c3cc(OC)c(OC)cc3[nH]c2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is XBDMOTHFJHPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-27-14-6-5-11(7-15(14)28-2)10-22-20(25)18-19(24)12-8-16(29-3)17(30-4)9-13(12)23-21(18)26/h5-9H,10H2,1-4H3,(H,22,25)(H2,23,24,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 54682420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).