ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

C26H35N3O4 — CID 94082978

IUPACethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)c1C
InChIInChI=1S/C26H35N3O4/c1-4-33-26(32)24-18(2)22(19(3)28-24)12-13-23(30)29-16-8-11-21(17-29)25(31)27-15-14-20-9-6-5-7-10-20/h5-7,9-10,21,28H,4,8,11-17H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyDLZPHWNCKQQOPD-NRFANRHFSA-N
MW453.58 g/mol
LogP3.34
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 94082978) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
PubChem CID94082978
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nameethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)c1C
InChIInChI=1S/C26H35N3O4/c1-4-33-26(32)24-18(2)22(19(3)28-24)12-13-23(30)29-16-8-11-21(17-29)25(31)27-15-14-20-9-6-5-7-10-20/h5-7,9-10,21,28H,4,8,11-17H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyDLZPHWNCKQQOPD-NRFANRHFSA-N
XLogP3.34
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-[(3S)-3-[2-(4-ethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083024
ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083005
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(propylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805587
ethyl 4-[3-[(3S)-3-(2-methoxyethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069917
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805590
ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate
CID 94082971
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50804194
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805559
ethyl 4-[3-[3-[2-(diethylamino)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50805588
ethyl 4-[3-[(3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069922
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082953
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805556

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (CID 94082978) is ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DLZPHWNCKQQOPD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-4-33-26(32)24-18(2)22(19(3)28-24)12-13-23(30)29-16-8-11-21(17-29)25(31)27-15-14-20-9-6-5-7-10-20/h5-7,9-10,21,28H,4,8,11-17H2,1-3H3,(H,27,31)/t21-/m0/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94082978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).