ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C20H16N4O7 — CID 11998974

IUPACethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc([N+](=O)[O-])cc1)OCO3
InChIInChI=1S/C20H16N4O7/c1-2-29-19(25)14-7-11-8-16-17(31-10-30-16)9-15(11)22-18(14)23-20(26)21-12-3-5-13(6-4-12)24(27)28/h3-9H,2,10H2,1H3,(H2,21,22,23,26)
InChIKeyOFXKMTZEWHHLKK-UHFFFAOYSA-N
MW424.37 g/mol
LogP3.69
Rot. Bonds5

About ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 11998974) has the molecular formula C20H16N4O7 and a molecular weight of 424.37 g/mol. Its IUPAC name is ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
PubChem CID11998974
Molecular FormulaC20H16N4O7
Molecular Weight424.37 g/mol
Exact Mass424.10
IUPAC Nameethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc([N+](=O)[O-])cc1)OCO3
InChIInChI=1S/C20H16N4O7/c1-2-29-19(25)14-7-11-8-16-17(31-10-30-16)9-15(11)22-18(14)23-20(26)21-12-3-5-13(6-4-12)24(27)28/h3-9H,2,10H2,1H3,(H2,21,22,23,26)
InChIKeyOFXKMTZEWHHLKK-UHFFFAOYSA-N
XLogP3.69
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pirolate
CID 135445830
2-amino-6,7-dimethoxy-N-phenylquinoline-3-carboxamide
CID 615754
Ethyl 6-[(4-chlorophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 11964033
Ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 11998969
2-(1,3-benzodioxol-5-yl)-N-(4,6-dimethylpyridin-2-yl)quinoline-4-carboxamide
CID 1292951
LASSBio-998
CID 11999440
7,8-Dimethoxy-2-methyl-3H-pyrimido[4,5-b]quinolin-4-one
CID 135822648
6,7-Dimethoxy-1-methyl-4-((6-(methylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl)isoquinolin-3-ol
CID 60163958
1-Ethyl-6,7-dimethoxy-4-((6-(methylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl)isoquinolin-3-ol
CID 60163960
US9670181, 62 6,7-dimethoxy-4-((6-(methylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl)-1-propylisoquinolin-3-ol
CID 60163962
US9670181, 63 4-((6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl)-6,7-dimethoxy-1-propylisoquinolin-3-ol
CID 60163964
US9670181, 64 4-((6-(ethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl)-6,7-dimethoxy-1-propylisoquinolin-3-ol
CID 60164037

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 11998974) is ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc([N+](=O)[O-])cc1)OCO3.
What is the InChIKey of ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is OFXKMTZEWHHLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7/c1-2-29-19(25)14-7-11-8-16-17(31-10-30-16)9-15(11)22-18(14)23-20(26)21-12-3-5-13(6-4-12)24(27)28/h3-9H,2,10H2,1H3,(H2,21,22,23,26).
What are the key properties of ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 424.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-nitrophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 11998974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).