methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate

C22H32N2O5 — CID 42558129

IUPACmethyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(OC)cc2C)C1
InChIInChI=1S/C22H32N2O5/c1-16-14-18(28-2)10-11-19(16)23-20(25)12-9-17-6-5-13-24(15-17)21(26)7-4-8-22(27)29-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyYSISAXFWKKIAPN-QGZVFWFLSA-N
MW404.51 g/mol
LogP3.30
Rot. Bonds9

About methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate

methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 42558129) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
PubChem CID42558129
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namemethyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(OC)cc2C)C1
InChIInChI=1S/C22H32N2O5/c1-16-14-18(28-2)10-11-19(16)23-20(25)12-9-17-6-5-13-24(15-17)21(26)7-4-8-22(27)29-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyYSISAXFWKKIAPN-QGZVFWFLSA-N
XLogP3.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate with MolForge

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Related Compounds

3-[(3R)-1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
CID 25486755
N-(4-methoxy-2-methylphenyl)-3-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide
CID 97281101
N-(4-methoxy-2-methylphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide
CID 72909680
N-(4-methoxy-2-methylphenyl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide
CID 45200068
N-(4-methoxy-2-methylphenyl)-3-[(3S)-1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl]propanamide
CID 25381029
3-[(3R)-1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
CID 42195877
N-(4-methoxy-2-methylphenyl)-3-[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 25301291
N-(4-methoxy-2-methylphenyl)-3-[1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 56709077
methyl 4-[(3R)-3-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
CID 25476827
N-(4-methoxy-2-methylphenyl)-3-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 45193218
N-(4-methoxy-2-methylphenyl)-3-[(3S)-1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide
CID 26399957
methyl 5-[(3R)-3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate
CID 42245196

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate (CID 42558129) is methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(OC)cc2C)C1.
What is the InChIKey of methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is YSISAXFWKKIAPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-16-14-18(28-2)10-11-19(16)23-20(25)12-9-17-6-5-13-24(15-17)21(26)7-4-8-22(27)29-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,23,25)/t17-/m1/s1.
What are the key properties of methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 404.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 42558129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).