methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate

C21H30N2O6 — CID 25476827

IUPACmethyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H](CCC(=O)Nc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H30N2O6/c1-27-17-11-16(12-18(13-17)28-2)22-19(24)7-6-15-5-4-10-23(14-15)20(25)8-9-21(26)29-3/h11-13,15H,4-10,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyWDFNYKLXBPAUGY-OAHLLOKOSA-N
MW406.48 g/mol
LogP2.61
Rot. Bonds9

About methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 25476827) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID25476827
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namemethyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H](CCC(=O)Nc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H30N2O6/c1-27-17-11-16(12-18(13-17)28-2)22-19(24)7-6-15-5-4-10-23(14-15)20(25)8-9-21(26)29-3/h11-13,15H,4-10,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyWDFNYKLXBPAUGY-OAHLLOKOSA-N
XLogP2.61
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl]propanamide
CID 45243662
N-(3,5-dimethoxyphenyl)-3-[(3R)-1-[3-(oxazinan-2-yl)propanoyl]piperidin-3-yl]propanamide
CID 25279941
N-(3,5-dimethoxyphenyl)-3-[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]propanamide
CID 42517122
3-(1-cyclohexylpiperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 45202621
methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42558129
3-[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
CID 26395981
N-(3,5-dimethoxyphenyl)-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide
CID 72934496
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
3-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
CID 26401672
N-(4-methoxy-2-methylphenyl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide
CID 45200068
4-(4-acetylpiperazin-1-yl)-N-(3,5-dimethoxyphenyl)-4-oxobutanamide
CID 7602926
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate (CID 25476827) is methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@H](CCC(=O)Nc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is WDFNYKLXBPAUGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-27-17-11-16(12-18(13-17)28-2)22-19(24)7-6-15-5-4-10-23(14-15)20(25)8-9-21(26)29-3/h11-13,15H,4-10,14H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 406.48 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 25476827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).