ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C27H35N3O5S — CID 22586061

IUPACethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)N3CC=C(c4ccccc4)CC3)C2)c(C)n(C)c1C
InChIInChI=1S/C27H35N3O5S/c1-5-35-27(32)24-19(2)28(4)20(3)25(24)36(33,34)30-15-9-12-23(18-30)26(31)29-16-13-22(14-17-29)21-10-7-6-8-11-21/h6-8,10-11,13,23H,5,9,12,14-18H2,1-4H3
InChIKeyQJBYXZMJNOYUQH-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.54
Rot. Bonds6

About ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 22586061) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID22586061
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nameethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)N3CC=C(c4ccccc4)CC3)C2)c(C)n(C)c1C
InChIInChI=1S/C27H35N3O5S/c1-5-35-27(32)24-19(2)28(4)20(3)25(24)36(33,34)30-15-9-12-23(18-30)26(31)29-16-13-22(14-17-29)21-10-7-6-8-11-21/h6-8,10-11,13,23H,5,9,12,14-18H2,1-4H3
InChIKeyQJBYXZMJNOYUQH-UHFFFAOYSA-N
XLogP3.54
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586067
ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731119
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502500
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 46336052
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073
ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 22586061) is ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)N3CC=C(c4ccccc4)CC3)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is QJBYXZMJNOYUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-5-35-27(32)24-19(2)28(4)20(3)25(24)36(33,34)30-15-9-12-23(18-30)26(31)29-16-13-22(14-17-29)21-10-7-6-8-11-21/h6-8,10-11,13,23H,5,9,12,14-18H2,1-4H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 22586061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).