ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H36N4O4 — CID 56525683

IUPACethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCC(NC(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C23H36N4O4/c1-4-31-22(29)21-15(2)20(16(3)24-21)19(28)14-27-12-10-18(11-13-27)26-23(30)25-17-8-6-5-7-9-17/h17-18,24H,4-14H2,1-3H3,(H2,25,26,30)
InChIKeyZCIMVXIKWQWTDV-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.09
Rot. Bonds7

About ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 56525683) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID56525683
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nameethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCC(NC(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C23H36N4O4/c1-4-31-22(29)21-15(2)20(16(3)24-21)19(28)14-27-12-10-18(11-13-27)26-23(30)25-17-8-6-5-7-9-17/h17-18,24H,4-14H2,1-3H3,(H2,25,26,30)
InChIKeyZCIMVXIKWQWTDV-UHFFFAOYSA-N
XLogP3.09
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 56525060
ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
CID 20969693
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634308
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 56526521
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 56525683) is ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCC(NC(=O)NC3CCCCC3)CC2)c1C.
What is the InChIKey of ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZCIMVXIKWQWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-4-31-22(29)21-15(2)20(16(3)24-21)19(28)14-27-12-10-18(11-13-27)26-23(30)25-17-8-6-5-7-9-17/h17-18,24H,4-14H2,1-3H3,(H2,25,26,30).
What are the key properties of ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 56525683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).