2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H29N3O4 — CID 169099494

IUPAC2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(CC#N)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C27H29N3O4/c1-17(29-22-7-5-4-6-19(22)26(32)33)20-14-18(8-11-28)15-21-23(31)16-24(34-25(20)21)30-12-9-27(2,3)10-13-30/h4-7,14-17,29H,8-10,12-13H2,1-3H3,(H,32,33)
InChIKeyQCMMAYCCNUFABK-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.36
Rot. Bonds6

About 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 169099494) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID169099494
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(CC#N)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C27H29N3O4/c1-17(29-22-7-5-4-6-19(22)26(32)33)20-14-18(8-11-28)15-21-23(31)16-24(34-25(20)21)30-12-9-27(2,3)10-13-30/h4-7,14-17,29H,8-10,12-13H2,1-3H3,(H,32,33)
InChIKeyQCMMAYCCNUFABK-UHFFFAOYSA-N
XLogP5.36
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
CID 175416420
6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
CID 156876585
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-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
CID 156876489
2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid
CID 156876429
2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772906
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876556
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 169099494) is 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(CC#N)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12.
What is the InChIKey of 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is QCMMAYCCNUFABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17(29-22-7-5-4-6-19(22)26(32)33)20-14-18(8-11-28)15-21-23(31)16-24(34-25(20)21)30-12-9-27(2,3)10-13-30/h4-7,14-17,29H,8-10,12-13H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169099494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).