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

C26H28N2O3 — CID 42785349

IUPACethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C)C1
InChIInChI=1S/C26H28N2O3/c1-3-31-26(30)21-13-10-16-27(18-21)25(29)23-17-24(20-11-6-4-7-12-20)28(19(23)2)22-14-8-5-9-15-22/h4-9,11-12,14-15,17,21H,3,10,13,16,18H2,1-2H3
InChIKeyKBZZZUOZTBBXJJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.87
Rot. Bonds5

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

ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate (PubChem CID 42785349) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
PubChem CID42785349
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nameethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C)C1
InChIInChI=1S/C26H28N2O3/c1-3-31-26(30)21-13-10-16-27(18-21)25(29)23-17-24(20-11-6-4-7-12-20)28(19(23)2)22-14-8-5-9-15-22/h4-9,11-12,14-15,17,21H,3,10,13,16,18H2,1-2H3
InChIKeyKBZZZUOZTBBXJJ-UHFFFAOYSA-N
XLogP4.87
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate (CID 42785349) is ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C)C1.
What is the InChIKey of ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is KBZZZUOZTBBXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-3-31-26(30)21-13-10-16-27(18-21)25(29)23-17-24(20-11-6-4-7-12-20)28(19(23)2)22-14-8-5-9-15-22/h4-9,11-12,14-15,17,21H,3,10,13,16,18H2,1-2H3.
What are the key properties of ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate?
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42785349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).