1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C26H27N3O4 — CID 110541519

IUPAC1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc3C2)C(=O)N1C1CCCCCC1
InChIInChI=1S/C26H27N3O4/c30-25-23(19-11-13-22(14-12-19)29(32)33)24(26(31)28(25)21-9-3-1-2-4-10-21)27-16-15-18-7-5-6-8-20(18)17-27/h5-8,11-14,21H,1-4,9-10,15-17H2
InChIKeySVPIZNQKLPZWLP-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.46
Rot. Bonds4

About 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541519) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541519
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc3C2)C(=O)N1C1CCCCCC1
InChIInChI=1S/C26H27N3O4/c30-25-23(19-11-13-22(14-12-19)29(32)33)24(26(31)28(25)21-9-3-1-2-4-10-21)27-16-15-18-7-5-6-8-20(18)17-27/h5-8,11-14,21H,1-4,9-10,15-17H2
InChIKeySVPIZNQKLPZWLP-UHFFFAOYSA-N
XLogP4.46
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541557
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541532
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575335
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543980
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541519) is 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc3C2)C(=O)N1C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SVPIZNQKLPZWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25-23(19-11-13-22(14-12-19)29(32)33)24(26(31)28(25)21-9-3-1-2-4-10-21)27-16-15-18-7-5-6-8-20(18)17-27/h5-8,11-14,21H,1-4,9-10,15-17H2.
What are the key properties of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 445.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).