[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C25H25NO5 — CID 7582799

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N3CCC[C@@H](C)C3)cccc2c1=O
InChIInChI=1S/C25H25NO5/c1-16-8-7-13-26(14-16)21(27)15-30-25(29)20-12-6-11-19-22(28)17(2)23(31-24(19)20)18-9-4-3-5-10-18/h3-6,9-12,16H,7-8,13-15H2,1-2H3/t16-/m1/s1
InChIKeyYOVXVGJEFKRJFT-MRXNPFEDSA-N
MW419.48 g/mol
LogP4.18
Rot. Bonds4

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 7582799) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID7582799
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N3CCC[C@@H](C)C3)cccc2c1=O
InChIInChI=1S/C25H25NO5/c1-16-8-7-13-26(14-16)21(27)15-30-25(29)20-12-6-11-19-22(28)17(2)23(31-24(19)20)18-9-4-3-5-10-18/h3-6,9-12,16H,7-8,13-15H2,1-2H3/t16-/m1/s1
InChIKeyYOVXVGJEFKRJFT-MRXNPFEDSA-N
XLogP4.18
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 2476564
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582554
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 13324430
2-morpholin-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18967
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505437
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969917
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
3-methyl-8-[3-(methylamino)pyrrolidine-1-carbonyl]-2-phenylchromen-4-one
CID 75469313

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 7582799) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N3CCC[C@@H](C)C3)cccc2c1=O.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is YOVXVGJEFKRJFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-8-7-13-26(14-16)21(27)15-30-25(29)20-12-6-11-19-22(28)17(2)23(31-24(19)20)18-9-4-3-5-10-18/h3-6,9-12,16H,7-8,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 7582799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).