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

C54H48ClF2N9O9 — CID 158844867

IUPAC4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3ccccc3)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC
InChIInChI=1S/C18H15ClFN3O3.C18H16FN3O3.C18H17N3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-13-4-3-9(19)5-12(13)20;1-24-15-7-10-14(8-16(15)25-2)21-9-11(18(20)23)17(10)22-13-6-4-3-5-12(13)19;1-23-15-8-12-14(9-16(15)24-2)20-10-13(18(19)22)17(12)21-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,21,24)(H,22,23);3-9H,1-2H3,(H2,20,23)(H,21,22);3-10H,1-2H3,(H2,19,22)(H,20,21)
InChIKeyIYRRVLDOIUWACI-UHFFFAOYSA-N
MW1040.48 g/mol
LogP10.22
Rot. Bonds15

About 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

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 (PubChem CID 158844867) has the molecular formula C54H48ClF2N9O9 and a molecular weight of 1040.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
PubChem CID158844867
Molecular FormulaC54H48ClF2N9O9
Molecular Weight1040.48 g/mol
Exact Mass1039.32
IUPAC Name4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3ccccc3)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC
InChIInChI=1S/C18H15ClFN3O3.C18H16FN3O3.C18H17N3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-13-4-3-9(19)5-12(13)20;1-24-15-7-10-14(8-16(15)25-2)21-9-11(18(20)23)17(10)22-13-6-4-3-5-12(13)19;1-23-15-8-12-14(9-16(15)24-2)20-10-13(18(19)22)17(12)21-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,21,24)(H,22,23);3-9H,1-2H3,(H2,20,23)(H,21,22);3-10H,1-2H3,(H2,19,22)(H,20,21)
InChIKeyIYRRVLDOIUWACI-UHFFFAOYSA-N
XLogP10.22
TPSA259.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001040.48
LogP ≤ 510.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

6,7-dichloro-4-(2-methoxyanilino)quinoline-3-carboxamide
CID 10155530
4-(3,5-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 44570972
3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
CID 22170278
4-anilino-6,7-dimethoxy-N-methylquinoline-3-carboxamide
CID 127029779
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
7-(3-aminopropoxy)-4-(2-ethylanilino)-6-methoxyquinoline-3-carboxamide
CID 10178758
methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate
CID 22170299
4-(3-chloro-4-fluoroanilino)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinoline-3-carboxamide
CID 44571099
4-(2-ethylanilino)-7-methoxy-6-[2-(methylamino)ethoxy]quinoline-3-carboxamide
CID 10222250
[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate
CID 86621016
4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxy-6-phenylmethoxyquinoline-3-carboxamide
CID 10114344

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3ccccc3)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC.
What is the InChIKey of 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?
The InChIKey is IYRRVLDOIUWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3.C18H16FN3O3.C18H17N3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-13-4-3-9(19)5-12(13)20;1-24-15-7-10-14(8-16(15)25-2)21-9-11(18(20)23)17(10)22-13-6-4-3-5-12(13)19;1-23-15-8-12-14(9-16(15)24-2)20-10-13(18(19)22)17(12)21-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,21,24)(H,22,23);3-9H,1-2H3,(H2,20,23)(H,21,22);3-10H,1-2H3,(H2,19,22)(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1040.48 g/mol, XLogP of 10.22, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158844867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).