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

C24H25ClN2O4 — CID 156876446

IUPAC2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(Cl)CC3)cc(=O)c2c1
InChIInChI=1S/C24H25ClN2O4/c1-14-11-18(15(2)26-20-6-4-3-5-17(20)24(29)30)23-19(12-14)21(28)13-22(31-23)27-9-7-16(25)8-10-27/h3-6,11-13,15-16,26H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyOYFFVPZLOCJKSB-OAHLLOKOSA-N
MW440.93 g/mol
LogP5.18
Rot. Bonds5

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

2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 156876446) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID156876446
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(Cl)CC3)cc(=O)c2c1
InChIInChI=1S/C24H25ClN2O4/c1-14-11-18(15(2)26-20-6-4-3-5-17(20)24(29)30)23-19(12-14)21(28)13-22(31-23)27-9-7-16(25)8-10-27/h3-6,11-13,15-16,26H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyOYFFVPZLOCJKSB-OAHLLOKOSA-N
XLogP5.18
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
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-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876629
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
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-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 156876446) is 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(Cl)CC3)cc(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is OYFFVPZLOCJKSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-14-11-18(15(2)26-20-6-4-3-5-17(20)24(29)30)23-19(12-14)21(28)13-22(31-23)27-9-7-16(25)8-10-27/h3-6,11-13,15-16,26H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 440.93 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 156876446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).