1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C27H26N4O3 — CID 110565731

IUPAC1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(c3ccccn3)CC2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H26N4O3/c1-34-22-12-6-5-11-21(22)24-25(27(33)31(26(24)32)19-20-9-3-2-4-10-20)30-17-15-29(16-18-30)23-13-7-8-14-28-23/h2-14H,15-19H2,1H3
InChIKeyVDBIXBXSOBRKFU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.19
Rot. Bonds6

About 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110565731) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110565731
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(c3ccccn3)CC2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H26N4O3/c1-34-22-12-6-5-11-21(22)24-25(27(33)31(26(24)32)19-20-9-3-2-4-10-20)30-17-15-29(16-18-30)23-13-7-8-14-28-23/h2-14H,15-19H2,1H3
InChIKeyVDBIXBXSOBRKFU-UHFFFAOYSA-N
XLogP3.19
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565691
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110565444
3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559229
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565474
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
1-(pyridin-4-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552768
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110565520
1-ethyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556321
1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565590
1-ethyl-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565875
3-(4-methoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556282
3-phenyl-1-(2-propan-2-yloxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559568

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110565731) is 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCN(c3ccccn3)CC2)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is VDBIXBXSOBRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-22-12-6-5-11-21(22)24-25(27(33)31(26(24)32)19-20-9-3-2-4-10-20)30-17-15-29(16-18-30)23-13-7-8-14-28-23/h2-14H,15-19H2,1H3.
What are the key properties of 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 454.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110565731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).