methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

C21H28N4O3 — CID 55470930

IUPACmethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(Cc3ccccn3)CC2)c1C
InChIInChI=1S/C21H28N4O3/c1-14-18(21(27)28-4)15(2)23-19(14)20(26)16(3)25-11-9-24(10-12-25)13-17-7-5-6-8-22-17/h5-8,16,23H,9-13H2,1-4H3
InChIKeyORXFPQVVXAUWTK-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.20
Rot. Bonds6

About methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55470930) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID55470930
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namemethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(Cc3ccccn3)CC2)c1C
InChIInChI=1S/C21H28N4O3/c1-14-18(21(27)28-4)15(2)23-19(14)20(26)16(3)25-11-9-24(10-12-25)13-17-7-5-6-8-22-17/h5-8,16,23H,9-13H2,1-4H3
InChIKeyORXFPQVVXAUWTK-UHFFFAOYSA-N
XLogP2.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51168406
methyl 2,4-dimethyl-5-[(2S)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8513144
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822618
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanol
CID 141230440
methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
N-(3-bromophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanamide
CID 55470161

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate (CID 55470930) is methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(Cc3ccccn3)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ORXFPQVVXAUWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-18(21(27)28-4)15(2)23-19(14)20(26)16(3)25-11-9-24(10-12-25)13-17-7-5-6-8-22-17/h5-8,16,23H,9-13H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55470930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).