ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H35N3O3 — CID 50803891

IUPACethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(C3CCCCC3)CC2)c1C
InChIInChI=1S/C22H35N3O3/c1-4-28-22(27)21-16(2)19(17(3)23-21)10-11-20(26)25-14-12-24(13-15-25)18-8-6-5-7-9-18/h18,23H,4-15H2,1-3H3
InChIKeyOBIANUWHBFOCBI-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.22
Rot. Bonds6

About ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 50803891) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID50803891
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(C3CCCCC3)CC2)c1C
InChIInChI=1S/C22H35N3O3/c1-4-28-22(27)21-16(2)19(17(3)23-21)10-11-20(26)25-14-12-24(13-15-25)18-8-6-5-7-9-18/h18,23H,4-15H2,1-3H3
InChIKeyOBIANUWHBFOCBI-UHFFFAOYSA-N
XLogP3.22
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(4-carbamoylpiperidin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803805
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805556
ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94082968
ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069909
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-[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-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805559
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-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082978
ethyl 4-[3-[(3S)-3-[2-(4-ethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 50803891) is ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(C3CCCCC3)CC2)c1C.
What is the InChIKey of ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OBIANUWHBFOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-4-28-22(27)21-16(2)19(17(3)23-21)10-11-20(26)25-14-12-24(13-15-25)18-8-6-5-7-9-18/h18,23H,4-15H2,1-3H3.
What are the key properties of ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50803891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).