ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C28H40N4O4 — CID 94083005

IUPACethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCCN(C)Cc3ccccc3)C2)c1C
InChIInChI=1S/C28H40N4O4/c1-5-36-28(35)26-20(2)24(21(3)30-26)13-14-25(33)32-16-9-12-23(19-32)27(34)29-15-17-31(4)18-22-10-7-6-8-11-22/h6-8,10-11,23,30H,5,9,12-19H2,1-4H3,(H,29,34)/t23-/m1/s1
InChIKeyPSEDXSKGYYPJCZ-HSZRJFAPSA-N
MW496.65 g/mol
LogP3.23
Rot. Bonds11

About ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 94083005) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID94083005
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Nameethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCCN(C)Cc3ccccc3)C2)c1C
InChIInChI=1S/C28H40N4O4/c1-5-36-28(35)26-20(2)24(21(3)30-26)13-14-25(33)32-16-9-12-23(19-32)27(34)29-15-17-31(4)18-22-10-7-6-8-11-22/h6-8,10-11,23,30H,5,9,12-19H2,1-4H3,(H,29,34)/t23-/m1/s1
InChIKeyPSEDXSKGYYPJCZ-HSZRJFAPSA-N
XLogP3.23
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082978
ethyl 4-[3-[3-[2-(diethylamino)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50805588
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(propylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805587
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805590
ethyl 4-[3-[(3S)-3-(2-methoxyethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069917
ethyl 4-[3-[(3S)-3-[2-(4-ethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083024
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-[(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 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 94083005) is ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCCN(C)Cc3ccccc3)C2)c1C.
What is the InChIKey of ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PSEDXSKGYYPJCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-5-36-28(35)26-20(2)24(21(3)30-26)13-14-25(33)32-16-9-12-23(19-32)27(34)29-15-17-31(4)18-22-10-7-6-8-11-22/h6-8,10-11,23,30H,5,9,12-19H2,1-4H3,(H,29,34)/t23-/m1/s1.
What are the key properties of ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94083005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).