2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid

C27H32N2O5 — CID 156876489

IUPAC2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1NC(C)c1cc(C)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C27H32N2O5/c1-16-13-19(17(2)28-24-18(26(31)32)7-6-8-22(24)33-5)25-20(14-16)21(30)15-23(34-25)29-11-9-27(3,4)10-12-29/h6-8,13-15,17,28H,9-12H2,1-5H3,(H,31,32)
InChIKeyGIZWYSYOCCEOEE-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.61
Rot. Bonds6

About 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid

2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid (PubChem CID 156876489) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
PubChem CID156876489
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1NC(C)c1cc(C)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C27H32N2O5/c1-16-13-19(17(2)28-24-18(26(31)32)7-6-8-22(24)33-5)25-20(14-16)21(30)15-23(34-25)29-11-9-27(3,4)10-12-29/h6-8,13-15,17,28H,9-12H2,1-5H3,(H,31,32)
InChIKeyGIZWYSYOCCEOEE-UHFFFAOYSA-N
XLogP5.61
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid with MolForge

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Related Compounds

6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
CID 156876585
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-5-fluoropyridine-2-carboxylic acid
CID 156876300
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
CID 156876455
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
CID 175416420
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
methyl 2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromene-8-carboxylate
CID 166035063
5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one
CID 156876711
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid?
The IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid (CID 156876489) is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1NC(C)c1cc(C)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12.
What is the InChIKey of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid?
The InChIKey is GIZWYSYOCCEOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16-13-19(17(2)28-24-18(26(31)32)7-6-8-22(24)33-5)25-20(14-16)21(30)15-23(34-25)29-11-9-27(3,4)10-12-29/h6-8,13-15,17,28H,9-12H2,1-5H3,(H,31,32).
What are the key properties of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid?
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid has a molecular weight of 464.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 156876489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).