1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C28H32N2O3 — CID 110575335

IUPAC1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C28H32N2O3/c1-19(2)33-24-14-12-21(13-15-24)25-26(29-17-16-20-8-6-7-9-22(20)18-29)28(32)30(27(25)31)23-10-4-3-5-11-23/h6-9,12-15,19,23H,3-5,10-11,16-18H2,1-2H3
InChIKeyDAWFMCLBAIMIFH-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.94
Rot. Bonds5

About 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575335) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575335
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C28H32N2O3/c1-19(2)33-24-14-12-21(13-15-24)25-26(29-17-16-20-8-6-7-9-22(20)18-29)28(32)30(27(25)31)23-10-4-3-5-11-23/h6-9,12-15,19,23H,3-5,10-11,16-18H2,1-2H3
InChIKeyDAWFMCLBAIMIFH-UHFFFAOYSA-N
XLogP4.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575690
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556549
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-cyclohexyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575343
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575335) is 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is DAWFMCLBAIMIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19(2)33-24-14-12-21(13-15-24)25-26(29-17-16-20-8-6-7-9-22(20)18-29)28(32)30(27(25)31)23-10-4-3-5-11-23/h6-9,12-15,19,23H,3-5,10-11,16-18H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 444.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).