2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C23H21N3O4 — CID 156876758

IUPAC2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CC(C#N)C3)cc(=O)c2c1
InChIInChI=1S/C23H21N3O4/c1-13-7-17(14(2)25-19-6-4-3-5-16(19)23(28)29)22-18(8-13)20(27)9-21(30-22)26-11-15(10-24)12-26/h3-9,14-15,25H,11-12H2,1-2H3,(H,28,29)/t14-/m1/s1
InChIKeyHTZJTQNKJSDQMU-CQSZACIVSA-N
MW403.44 g/mol
LogP3.93
Rot. Bonds5

About 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 156876758) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID156876758
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CC(C#N)C3)cc(=O)c2c1
InChIInChI=1S/C23H21N3O4/c1-13-7-17(14(2)25-19-6-4-3-5-16(19)23(28)29)22-18(8-13)20(27)9-21(30-22)26-11-15(10-24)12-26/h3-9,14-15,25H,11-12H2,1-2H3,(H,28,29)/t14-/m1/s1
InChIKeyHTZJTQNKJSDQMU-CQSZACIVSA-N
XLogP3.93
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876629
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876752
2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876610
2-[1-[6-methyl-4-oxo-2-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)chromen-8-yl]ethylamino]benzoic acid
CID 156876646
2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid
CID 156876429
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 156876758) is 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CC(C#N)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is HTZJTQNKJSDQMU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13-7-17(14(2)25-19-6-4-3-5-16(19)23(28)29)22-18(8-13)20(27)9-21(30-22)26-11-15(10-24)12-26/h3-9,14-15,25H,11-12H2,1-2H3,(H,28,29)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 156876758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).