ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate

C25H27N3O3 — CID 143526862

IUPACethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-3-31-25(30)22-17-26-14-15-27(22)24(29)21-16-18(2)28(20-12-8-5-9-13-20)23(21)19-10-6-4-7-11-19/h4-13,16,22,26H,3,14-15,17H2,1-2H3
InChIKeyMZJBTGCKBGCERE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.43
Rot. Bonds5

About ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate

ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate (PubChem CID 143526862) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate
PubChem CID143526862
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-3-31-25(30)22-17-26-14-15-27(22)24(29)21-16-18(2)28(20-12-8-5-9-13-20)23(21)19-10-6-4-7-11-19/h4-13,16,22,26H,3,14-15,17H2,1-2H3
InChIKeyMZJBTGCKBGCERE-UHFFFAOYSA-N
XLogP3.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate
CID 70311751
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride
CID 68665304
ethyl 1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazine-2-carboxylate
CID 103807377
1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59325209
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665088
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-(1,3-thiazole-5-carbonyl)piperazine-2-carboxylate
CID 114031288
(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665561
(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
CID 68664316

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate (CID 143526862) is ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate?
The InChIKey is MZJBTGCKBGCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-31-25(30)22-17-26-14-15-27(22)24(29)21-16-18(2)28(20-12-8-5-9-13-20)23(21)19-10-6-4-7-11-19/h4-13,16,22,26H,3,14-15,17H2,1-2H3.
What are the key properties of ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate?
ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 143526862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).