ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate

C30H38N2O4 — CID 86682603

IUPACethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([C@@H](CC(=O)C3CCC(=O)N(C)C3)c3ccccc3C)cc2)CC1
InChIInChI=1S/C30H38N2O4/c1-4-36-30(35)23-15-17-32(18-16-23)25-12-9-22(10-13-25)27(26-8-6-5-7-21(26)2)19-28(33)24-11-14-29(34)31(3)20-24/h5-10,12-13,23-24,27H,4,11,14-20H2,1-3H3/t24?,27-/m1/s1
InChIKeyQUBFWTFVPQCMRF-LFHRXCRSSA-N
MW490.64 g/mol
LogP4.73
Rot. Bonds8

About ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate (PubChem CID 86682603) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
PubChem CID86682603
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Nameethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([C@@H](CC(=O)C3CCC(=O)N(C)C3)c3ccccc3C)cc2)CC1
InChIInChI=1S/C30H38N2O4/c1-4-36-30(35)23-15-17-32(18-16-23)25-12-9-22(10-13-25)27(26-8-6-5-7-21(26)2)19-28(33)24-11-14-29(34)31(3)20-24/h5-10,12-13,23-24,27H,4,11,14-20H2,1-3H3/t24?,27-/m1/s1
InChIKeyQUBFWTFVPQCMRF-LFHRXCRSSA-N
XLogP4.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
CID 173039163
4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 71555708
ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
CID 66667412
ethyl 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 45234120
ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate
CID 46342918
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339531
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
CID 123267346
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-(1-methylimidazol-2-yl)piperidine-4-carboxylate
CID 62131854
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate (CID 86682603) is ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([C@@H](CC(=O)C3CCC(=O)N(C)C3)c3ccccc3C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
The InChIKey is QUBFWTFVPQCMRF-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-36-30(35)23-15-17-32(18-16-23)25-12-9-22(10-13-25)27(26-8-6-5-7-21(26)2)19-28(33)24-11-14-29(34)31(3)20-24/h5-10,12-13,23-24,27H,4,11,14-20H2,1-3H3/t24?,27-/m1/s1.
What are the key properties of ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(1R)-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 86682603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).