ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H25N5O3 — CID 33208780

IUPACethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c1C
InChIInChI=1S/C21H25N5O3/c1-4-29-21(28)20-14(2)19(15(3)24-20)17(27)13-25-7-9-26(10-8-25)18-11-16(12-22)5-6-23-18/h5-6,11,24H,4,7-10,13H2,1-3H3
InChIKeyWBNXLKJTBIZFCV-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.08
Rot. Bonds6

About ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 33208780) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID33208780
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c1C
InChIInChI=1S/C21H25N5O3/c1-4-29-21(28)20-14(2)19(15(3)24-20)17(27)13-25-7-9-26(10-8-25)18-11-16(12-22)5-6-23-18/h5-6,11,24H,4,7-10,13H2,1-3H3
InChIKeyWBNXLKJTBIZFCV-UHFFFAOYSA-N
XLogP2.08
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668
ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 56525060
ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 86892430
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 33202481
N-(2-bromo-4-methylphenyl)-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetamide
CID 36632091
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485
2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36637072
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 56525683
2-[4-[2-[(2S)-2-methylmorpholin-4-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36637880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 33208780) is ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c1C.
What is the InChIKey of ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WBNXLKJTBIZFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-29-21(28)20-14(2)19(15(3)24-20)17(27)13-25-7-9-26(10-8-25)18-11-16(12-22)5-6-23-18/h5-6,11,24H,4,7-10,13H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 33208780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).