3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid

C22H21N3O4 — CID 71186139

IUPAC3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid
SMILESCc1cccc2c(Nc3cccc(C(=O)O)c3)ncc(C(=O)N3CCOCC3)c12
InChIInChI=1S/C22H21N3O4/c1-14-4-2-7-17-19(14)18(21(26)25-8-10-29-11-9-25)13-23-20(17)24-16-6-3-5-15(12-16)22(27)28/h2-7,12-13H,8-11H2,1H3,(H,23,24)(H,27,28)
InChIKeyPIDQLDUFRJXARU-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.46
Rot. Bonds4

About 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid

3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid (PubChem CID 71186139) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid
PubChem CID71186139
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid
SMILESCc1cccc2c(Nc3cccc(C(=O)O)c3)ncc(C(=O)N3CCOCC3)c12
InChIInChI=1S/C22H21N3O4/c1-14-4-2-7-17-19(14)18(21(26)25-8-10-29-11-9-25)13-23-20(17)24-16-6-3-5-15(12-16)22(27)28/h2-7,12-13H,8-11H2,1H3,(H,23,24)(H,27,28)
InChIKeyPIDQLDUFRJXARU-UHFFFAOYSA-N
XLogP3.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186178
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 57410050
[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 56960201
[1-(methylamino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 106770053
[4-(3,4-dimethylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68866647
[4-(2,6-dimethylanilino)quinolin-3-yl]-morpholin-4-ylmethanone
CID 53001478
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 57411701
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
1-[3-[[5-(morpholine-4-carbonyl)pyrazin-2-yl]amino]phenyl]ethanone
CID 109276512
(2-anilino-3-pyridinyl)-morpholin-4-ylmethanone
CID 1440870
[4-(3-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063918

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid (CID 71186139) is 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid is Cc1cccc2c(Nc3cccc(C(=O)O)c3)ncc(C(=O)N3CCOCC3)c12.
What is the InChIKey of 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
The InChIKey is PIDQLDUFRJXARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-4-2-7-17-19(14)18(21(26)25-8-10-29-11-9-25)13-23-20(17)24-16-6-3-5-15(12-16)22(27)28/h2-7,12-13H,8-11H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid is sourced from PubChem (CID 71186139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).