1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione

C27H27N3O4 — CID 165021621

IUPAC1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione
SMILESC=C1CCC(N2C(=O)C=C(Nc3cccc(CCC(=O)Cc4ccc(C)cc4)c3)C2=O)C(=O)N1
InChIInChI=1S/C27H27N3O4/c1-17-6-9-20(10-7-17)15-22(31)12-11-19-4-3-5-21(14-19)29-23-16-25(32)30(27(23)34)24-13-8-18(2)28-26(24)33/h3-7,9-10,14,16,24,29H,2,8,11-13,15H2,1H3,(H,28,33)
InChIKeyYTXQVLOQGXRMHJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.20
Rot. Bonds8

About 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione

1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione (PubChem CID 165021621) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione
PubChem CID165021621
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione
SMILESC=C1CCC(N2C(=O)C=C(Nc3cccc(CCC(=O)Cc4ccc(C)cc4)c3)C2=O)C(=O)N1
InChIInChI=1S/C27H27N3O4/c1-17-6-9-20(10-7-17)15-22(31)12-11-19-4-3-5-21(14-19)29-23-16-25(32)30(27(23)34)24-13-8-18(2)28-26(24)33/h3-7,9-10,14,16,24,29H,2,8,11-13,15H2,1H3,(H,28,33)
InChIKeyYTXQVLOQGXRMHJ-UHFFFAOYSA-N
XLogP3.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
CID 164985332
3-[3-[4-(3-chlorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione;3-[3-[4-(4-chlorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione;3-[3-[4-(2,4-difluorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione;3-[3-[4-(3,4-difluorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 164974398
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[2-methyl-5-(3-methylphenyl)-4-oxopentan-2-yl]anilino]pyrrole-2,5-dione
CID 165073619
3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-methylpropanamide
CID 146666744
3-[3-[5-(3-chlorophenyl)-4-oxopentan-2-yl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165002748
ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 165066116
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165065193
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165026091
N-(4-chlorophenyl)-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]propanamide
CID 146627956
3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 165071940

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione (CID 165021621) is 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione is C=C1CCC(N2C(=O)C=C(Nc3cccc(CCC(=O)Cc4ccc(C)cc4)c3)C2=O)C(=O)N1.
What is the InChIKey of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione?
The InChIKey is YTXQVLOQGXRMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-6-9-20(10-7-17)15-22(31)12-11-19-4-3-5-21(14-19)29-23-16-25(32)30(27(23)34)24-13-8-18(2)28-26(24)33/h3-7,9-10,14,16,24,29H,2,8,11-13,15H2,1H3,(H,28,33).
What are the key properties of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione?
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione has a molecular weight of 457.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 165021621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).