1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione

C25H27N3O2 — CID 25130997

IUPAC1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)c3cc(-c4ccccc4)[nH]c3C)CC2C)c1
InChIInChI=1S/C25H27N3O2/c1-17-8-7-11-21(14-17)28-13-12-27(16-18(28)2)25(30)24(29)22-15-23(26-19(22)3)20-9-5-4-6-10-20/h4-11,14-15,18,26H,12-13,16H2,1-3H3
InChIKeyDBDSEWXCSGWBDU-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.22
Rot. Bonds4

About 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione

1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione (PubChem CID 25130997) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
PubChem CID25130997
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)c3cc(-c4ccccc4)[nH]c3C)CC2C)c1
InChIInChI=1S/C25H27N3O2/c1-17-8-7-11-21(14-17)28-13-12-27(16-18(28)2)25(30)24(29)22-15-23(26-19(22)3)20-9-5-4-6-10-20/h4-11,14-15,18,26H,12-13,16H2,1-3H3
InChIKeyDBDSEWXCSGWBDU-UHFFFAOYSA-N
XLogP4.22
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1H-indazol-4-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 166207018
3-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22423403
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
CID 25130673
6-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2010571
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methylphenyl)methyl]imidazolidin-2-one
CID 20851364
2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
CID 92678995
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53059424
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
CID 92876993

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione (CID 25130997) is 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione is Cc1cccc(N2CCN(C(=O)C(=O)c3cc(-c4ccccc4)[nH]c3C)CC2C)c1.
What is the InChIKey of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The InChIKey is DBDSEWXCSGWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-8-7-11-21(14-17)28-13-12-27(16-18(28)2)25(30)24(29)22-15-23(26-19(22)3)20-9-5-4-6-10-20/h4-11,14-15,18,26H,12-13,16H2,1-3H3.
What are the key properties of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione has a molecular weight of 401.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 25130997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).