1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C27H38N2O4 — CID 110551394

IUPAC1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C27H38N2O4/c1-18(2)17-32-23-13-11-21(12-14-23)24-25(28-15-19(3)33-20(4)16-28)27(31)29(26(24)30)22-9-7-5-6-8-10-22/h11-14,18-20,22H,5-10,15-17H2,1-4H3
InChIKeyZXWGXOCUNSVJJU-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.63
Rot. Bonds6

About 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551394) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551394
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C27H38N2O4/c1-18(2)17-32-23-13-11-21(12-14-23)24-25(28-15-19(3)33-20(4)16-28)27(31)29(26(24)30)22-9-7-5-6-8-10-22/h11-14,18-20,22H,5-10,15-17H2,1-4H3
InChIKeyZXWGXOCUNSVJJU-UHFFFAOYSA-N
XLogP4.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551407
1-cycloheptyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551389
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572643
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
3-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551810
N-[4-[1-cyclooctyl-4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562847
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-cycloheptyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546790
3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110551085
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
1-cycloheptyl-3-piperidin-1-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575359

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551394) is 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(C3CCCCCC3)C2=O)cc1.
What is the InChIKey of 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is ZXWGXOCUNSVJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-18(2)17-32-23-13-11-21(12-14-23)24-25(28-15-19(3)33-20(4)16-28)27(31)29(26(24)30)22-9-7-5-6-8-10-22/h11-14,18-20,22H,5-10,15-17H2,1-4H3.
What are the key properties of 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 454.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).