methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate

C20H25N3O3 — CID 70890130

IUPACmethyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(Cc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H25N3O3/c1-15-11-18(20(25)26-3)14-23(15)13-16-5-4-6-17(12-16)19(24)22-9-7-21(2)8-10-22/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyAIQLNAGWFMFEHJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.02
Rot. Bonds4

About methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate

methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate (PubChem CID 70890130) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate
PubChem CID70890130
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namemethyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(Cc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H25N3O3/c1-15-11-18(20(25)26-3)14-23(15)13-16-5-4-6-17(12-16)19(24)22-9-7-21(2)8-10-22/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyAIQLNAGWFMFEHJ-UHFFFAOYSA-N
XLogP2.02
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid
CID 67377677
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 67378021
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate (CID 70890130) is methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate is COC(=O)c1cc(C)n(Cc2cccc(C(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate?
The InChIKey is AIQLNAGWFMFEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-11-18(20(25)26-3)14-23(15)13-16-5-4-6-17(12-16)19(24)22-9-7-21(2)8-10-22/h4-6,11-12,14H,7-10,13H2,1-3H3.
What are the key properties of methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate?
methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 70890130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).