ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate

C26H36N4O4 — CID 42789733

IUPACethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(C)c(N3CCOCC3)c(C)n2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H36N4O4/c1-5-34-26(32)29-12-10-28(11-13-29)25(31)24-20(3)23(27-14-16-33-17-15-27)21(4)30(24)18-22-8-6-19(2)7-9-22/h6-9H,5,10-18H2,1-4H3
InChIKeyJZCCMDBCHJJQAR-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.21
Rot. Bonds5

About ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42789733) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
PubChem CID42789733
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nameethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(C)c(N3CCOCC3)c(C)n2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H36N4O4/c1-5-34-26(32)29-12-10-28(11-13-29)25(31)24-20(3)23(27-14-16-33-17-15-27)21(4)30(24)18-22-8-6-19(2)7-9-22/h6-9H,5,10-18H2,1-4H3
InChIKeyJZCCMDBCHJJQAR-UHFFFAOYSA-N
XLogP3.21
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789701
1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
CID 42789817
[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7206005
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42789728
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42789813
[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499353
1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4660277
(4-ethylpiperazin-1-yl)-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindol-2-yl]methanone
CID 3468302
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
1-O-ethyl 4-O-[2-(4-methylphenyl)ethyl] piperazine-1,4-dicarboxylate
CID 6735988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate (CID 42789733) is ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2c(C)c(N3CCOCC3)c(C)n2Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is JZCCMDBCHJJQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-34-26(32)29-12-10-28(11-13-29)25(31)24-20(3)23(27-14-16-33-17-15-27)21(4)30(24)18-22-8-6-19(2)7-9-22/h6-9H,5,10-18H2,1-4H3.
What are the key properties of ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42789733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).