2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C25H26N2O3 — CID 2851823

IUPAC2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1
InChIInChI=1S/C25H26N2O3/c28-23(18-9-2-1-3-10-18)26-15-14-17-8-4-5-11-19(17)22(26)16-27-24(29)20-12-6-7-13-21(20)25(27)30/h4-8,11-13,18,22H,1-3,9-10,14-16H2
InChIKeyJNQOJGREFSDASH-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.99
Rot. Bonds3

About 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 2851823) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID2851823
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1
InChIInChI=1S/C25H26N2O3/c28-23(18-9-2-1-3-10-18)26-15-14-17-8-4-5-11-19(17)22(26)16-27-24(29)20-12-6-7-13-21(20)25(27)30/h4-8,11-13,18,22H,1-3,9-10,14-16H2
InChIKeyJNQOJGREFSDASH-UHFFFAOYSA-N
XLogP3.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 2851823) is 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1.
What is the InChIKey of 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is JNQOJGREFSDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-23(18-9-2-1-3-10-18)26-15-14-17-8-4-5-11-19(17)22(26)16-27-24(29)20-12-6-7-13-21(20)25(27)30/h4-8,11-13,18,22H,1-3,9-10,14-16H2.
What are the key properties of 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 402.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 2851823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).