methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate

C23H28N2O3 — CID 76854512

IUPACmethyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C23H28N2O3/c1-16-5-8-21(9-6-16)25-17(2)15-20(18(25)3)7-10-22(26)24-13-11-19(12-14-24)23(27)28-4/h5-10,15,19H,11-14H2,1-4H3
InChIKeyOMGRWKUKTQAJHK-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.83
Rot. Bonds4

About methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 76854512) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID76854512
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C23H28N2O3/c1-16-5-8-21(9-6-16)25-17(2)15-20(18(25)3)7-10-22(26)24-13-11-19(12-14-24)23(27)28-4/h5-10,15,19H,11-14H2,1-4H3
InChIKeyOMGRWKUKTQAJHK-UHFFFAOYSA-N
XLogP3.83
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55461361
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817436
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166204814
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 32977005
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate (CID 76854512) is methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1.
What is the InChIKey of methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is OMGRWKUKTQAJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-5-8-21(9-6-16)25-17(2)15-20(18(25)3)7-10-22(26)24-13-11-19(12-14-24)23(27)28-4/h5-10,15,19H,11-14H2,1-4H3.
What are the key properties of methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 76854512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).