3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione

C29H34N2O3 — CID 110556471

IUPAC3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCC(Cc4ccccc4)CC3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C29H34N2O3/c1-34-25-14-12-23(13-15-25)26-27(29(33)31(28(26)32)24-10-6-3-7-11-24)30-18-16-22(17-19-30)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,22,24H,3,6-7,10-11,16-20H2,1H3
InChIKeyQAPOQPVETQWLEG-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.06
Rot. Bonds6

About 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110556471) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110556471
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCC(Cc4ccccc4)CC3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C29H34N2O3/c1-34-25-14-12-23(13-15-25)26-27(29(33)31(28(26)32)24-10-6-3-7-11-24)30-18-16-22(17-19-30)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,22,24H,3,6-7,10-11,16-20H2,1H3
InChIKeyQAPOQPVETQWLEG-UHFFFAOYSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556549
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
1-cycloheptyl-3-piperidin-1-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575359
1-cycloheptyl-3-(4-propan-2-yloxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110575363
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575386
1-cycloheptyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546790
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551407

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110556471) is 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCC(Cc4ccccc4)CC3)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is QAPOQPVETQWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-34-25-14-12-23(13-15-25)26-27(29(33)31(28(26)32)24-10-6-3-7-11-24)30-18-16-22(17-19-30)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,22,24H,3,6-7,10-11,16-20H2,1H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 458.60 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110556471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).