N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C23H22N2O7 — CID 54679692

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C23H22N2O7/c1-4-7-25-15-10-18(30-3)17(29-2)9-14(15)21(26)20(23(25)28)22(27)24-11-13-5-6-16-19(8-13)32-12-31-16/h4-6,8-10,26H,1,7,11-12H2,2-3H3,(H,24,27)
InChIKeyBNIRPPSTJXLFRS-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.57
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54679692) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54679692
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C23H22N2O7/c1-4-7-25-15-10-18(30-3)17(29-2)9-14(15)21(26)20(23(25)28)22(27)24-11-13-5-6-16-19(8-13)32-12-31-16/h4-6,8-10,26H,1,7,11-12H2,2-3H3,(H,24,27)
InChIKeyBNIRPPSTJXLFRS-UHFFFAOYSA-N
XLogP2.57
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Jte-907
CID 9867770
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide
CID 23555607
N-(1,3-benzodioxol-5-ylmethyl)-8-ethoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 23555616
N-(1,3-benzodioxol-5-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497309
1-allyl-N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54679959
1-Ethyl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid 3,4-dimethoxy-benzylamide
CID 54683760
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-oxo-1-propyl-1,4-dihydroquinoline-3-carboxamide
CID 54706880
3-Ethyl-1-(2-hydroxy-ethyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3175644
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-(difluoromethoxy)-1-methylquinolin-2(1H)-one
CID 22348219
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-methoxy-1-methylquinolin-2(1H)-one
CID 22348261
6,7-methylenedioxy-4-(2,4-dimethoxyphenyl)quinolin-2(1H)-one
CID 71770165
N-(2H-1,3-Benzodioxol-5-YL)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 7422757

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54679692) is N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2cc(OC)c(OC)cc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is BNIRPPSTJXLFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-7-25-15-10-18(30-3)17(29-2)9-14(15)21(26)20(23(25)28)22(27)24-11-13-5-6-16-19(8-13)32-12-31-16/h4-6,8-10,26H,1,7,11-12H2,2-3H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54679692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).