ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate

C25H22N4O3 — CID 67514120

IUPACethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(C(N)=O)cnc3cc(-c4cnccc4C)ccc23)c1
InChIInChI=1S/C25H22N4O3/c1-3-32-25(31)17-5-4-6-18(11-17)29-23-19-8-7-16(20-13-27-10-9-15(20)2)12-22(19)28-14-21(23)24(26)30/h4-14H,3H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyQVGDONBGNKHOCL-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.62
Rot. Bonds6

About ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate

ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate (PubChem CID 67514120) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate
PubChem CID67514120
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(C(N)=O)cnc3cc(-c4cnccc4C)ccc23)c1
InChIInChI=1S/C25H22N4O3/c1-3-32-25(31)17-5-4-6-18(11-17)29-23-19-8-7-16(20-13-27-10-9-15(20)2)12-22(19)28-14-21(23)24(26)30/h4-14H,3H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyQVGDONBGNKHOCL-UHFFFAOYSA-N
XLogP4.62
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate with MolForge

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Related Compounds

3-[[3-carbamoyl-7-(2-methoxyphenyl)quinolin-4-yl]amino]benzoic acid
CID 57334340
methyl 3-[(3-carbamoyl-6-methoxy-7-pyridin-4-ylquinolin-4-yl)amino]benzoate
CID 67513533
3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
CID 57334789
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate
CID 67517922
4-(3-ethylanilino)-7-methoxyquinoline-3-carboxamide
CID 174510815
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
CID 67513823
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate (CID 67514120) is ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2c(C(N)=O)cnc3cc(-c4cnccc4C)ccc23)c1.
What is the InChIKey of ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate?
The InChIKey is QVGDONBGNKHOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-3-32-25(31)17-5-4-6-18(11-17)29-23-19-8-7-16(20-13-27-10-9-15(20)2)12-22(19)28-14-21(23)24(26)30/h4-14H,3H2,1-2H3,(H2,26,30)(H,28,29).
What are the key properties of ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate?
ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate has a molecular weight of 426.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 67514120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).