[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C23H31N3O — CID 46389328

IUPAC[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(N4CCCCC4)CC3)c(C)[nH]2)cc1
InChIInChI=1S/C23H31N3O/c1-17-6-8-19(9-7-17)22-16-21(18(2)24-22)23(27)26-14-10-20(11-15-26)25-12-4-3-5-13-25/h6-9,16,20,24H,3-5,10-15H2,1-2H3
InChIKeyOKPDURILHPGRIS-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.39
Rot. Bonds3

About [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 46389328) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID46389328
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(N4CCCCC4)CC3)c(C)[nH]2)cc1
InChIInChI=1S/C23H31N3O/c1-17-6-8-19(9-7-17)22-16-21(18(2)24-22)23(27)26-14-10-20(11-15-26)25-12-4-3-5-13-25/h6-9,16,20,24H,3-5,10-15H2,1-2H3
InChIKeyOKPDURILHPGRIS-UHFFFAOYSA-N
XLogP4.39
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
CID 22518265
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CID 62065172
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551223
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
(2,8-dimethylquinolin-4-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 46291536
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 46358885
(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 46389328) is [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCC(N4CCCCC4)CC3)c(C)[nH]2)cc1.
What is the InChIKey of [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is OKPDURILHPGRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-17-6-8-19(9-7-17)22-16-21(18(2)24-22)23(27)26-14-10-20(11-15-26)25-12-4-3-5-13-25/h6-9,16,20,24H,3-5,10-15H2,1-2H3.
What are the key properties of [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 365.52 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 46389328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).