1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C28H40N2O3 — CID 110551407

IUPAC1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(C3CCCCCCC3)C2=O)cc1
InChIInChI=1S/C28H40N2O3/c1-20(2)19-33-24-13-11-22(12-14-24)25-26(29-17-15-21(3)16-18-29)28(32)30(27(25)31)23-9-7-5-4-6-8-10-23/h11-14,20-21,23H,4-10,15-19H2,1-3H3
InChIKeyNDXVSNSVGRKVFV-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.65
Rot. Bonds6

About 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551407) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551407
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(C3CCCCCCC3)C2=O)cc1
InChIInChI=1S/C28H40N2O3/c1-20(2)19-33-24-13-11-22(12-14-24)25-26(29-17-15-21(3)16-18-29)28(32)30(27(25)31)23-9-7-5-4-6-8-10-23/h11-14,20-21,23H,4-10,15-19H2,1-3H3
InChIKeyNDXVSNSVGRKVFV-UHFFFAOYSA-N
XLogP5.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.65
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

1-cycloheptyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551389
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575386
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551394
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551646
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-cycloheptyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546790
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
3-hydroxy-1-[4-(4-methylpiperidin-1-yl)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584701

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551407) is 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(C3CCCCCCC3)C2=O)cc1.
What is the InChIKey of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is NDXVSNSVGRKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-20(2)19-33-24-13-11-22(12-14-24)25-26(29-17-15-21(3)16-18-29)28(32)30(27(25)31)23-9-7-5-4-6-8-10-23/h11-14,20-21,23H,4-10,15-19H2,1-3H3.
What are the key properties of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 452.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).