methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate

C26H30N2O5 — CID 166772815

IUPACmethyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCc1cc(C)cc2c(=O)cc(N3CCC(OC)CC3)oc12
InChIInChI=1S/C26H30N2O5/c1-17-14-18(8-11-27-22-7-5-4-6-20(22)26(30)32-3)25-21(15-17)23(29)16-24(33-25)28-12-9-19(31-2)10-13-28/h4-7,14-16,19,27H,8-13H2,1-3H3
InChIKeyRAUIDMJQBXCCEB-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.16
Rot. Bonds7

About methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate

methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate (PubChem CID 166772815) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
PubChem CID166772815
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCc1cc(C)cc2c(=O)cc(N3CCC(OC)CC3)oc12
InChIInChI=1S/C26H30N2O5/c1-17-14-18(8-11-27-22-7-5-4-6-20(22)26(30)32-3)25-21(15-17)23(29)16-24(33-25)28-12-9-19(31-2)10-13-28/h4-7,14-16,19,27H,8-13H2,1-3H3
InChIKeyRAUIDMJQBXCCEB-UHFFFAOYSA-N
XLogP4.16
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate with MolForge

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Related Compounds

2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772906
methyl 2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromene-8-carboxylate
CID 166035063
methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 67194705
8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one
CID 166035152
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
CID 166772869
8-bromo-2-(4-chloropiperidin-1-yl)-6-methylchromen-4-one
CID 166035218
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772953
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate?
The IUPAC name of methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate (CID 166772815) is methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate?
The canonical SMILES for methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate is COC(=O)c1ccccc1NCCc1cc(C)cc2c(=O)cc(N3CCC(OC)CC3)oc12.
What is the InChIKey of methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate?
The InChIKey is RAUIDMJQBXCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-14-18(8-11-27-22-7-5-4-6-20(22)26(30)32-3)25-21(15-17)23(29)16-24(33-25)28-12-9-19(31-2)10-13-28/h4-7,14-16,19,27H,8-13H2,1-3H3.
What are the key properties of methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate?
methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate has a molecular weight of 450.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate is sourced from PubChem (CID 166772815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).