methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate

C21H21N3O5 — CID 22170299

IUPACmethyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2c(C(N)=O)cnc3cc(OC)c(OC)cc23)c(C)c1
InChIInChI=1S/C21H21N3O5/c1-11-7-12(21(26)29-4)5-6-15(11)24-19-13-8-17(27-2)18(28-3)9-16(13)23-10-14(19)20(22)25/h5-10H,1-4H3,(H2,22,25)(H,23,24)
InChIKeyOTDROJSZOLDVRM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.19
Rot. Bonds6

About methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate

methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate (PubChem CID 22170299) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate
PubChem CID22170299
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2c(C(N)=O)cnc3cc(OC)c(OC)cc23)c(C)c1
InChIInChI=1S/C21H21N3O5/c1-11-7-12(21(26)29-4)5-6-15(11)24-19-13-8-17(27-2)18(28-3)9-16(13)23-10-14(19)20(22)25/h5-10H,1-4H3,(H2,22,25)(H,23,24)
InChIKeyOTDROJSZOLDVRM-UHFFFAOYSA-N
XLogP3.19
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate with MolForge

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Related Compounds

4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid
CID 22170208
4-(2,4-dibromoanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10116729
3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
CID 22170278
4-(4-hydroxy-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170262
4-(3,5-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 44570972
4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170322
methyl 3-[(3-carbamoyl-6-methoxy-7-pyridin-4-ylquinolin-4-yl)amino]benzoate
CID 67513533
6,7-dichloro-4-(2-methoxyanilino)quinoline-3-carboxamide
CID 10155530
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 158844867
7-(3-aminopropoxy)-4-(2-ethylanilino)-6-methoxyquinoline-3-carboxamide
CID 10178758
7-methoxy-4-(3-methoxy-2-methylanilino)-6-[2-(propan-2-ylamino)ethoxy]quinoline-3-carboxamide
CID 22170229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate (CID 22170299) is methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate is COC(=O)c1ccc(Nc2c(C(N)=O)cnc3cc(OC)c(OC)cc23)c(C)c1.
What is the InChIKey of methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate?
The InChIKey is OTDROJSZOLDVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-11-7-12(21(26)29-4)5-6-15(11)24-19-13-8-17(27-2)18(28-3)9-16(13)23-10-14(19)20(22)25/h5-10H,1-4H3,(H2,22,25)(H,23,24).
What are the key properties of methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate?
methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate has a molecular weight of 395.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate is sourced from PubChem (CID 22170299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).