7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione

C21H25N3O6S — CID 91937769

IUPAC7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione
SMILESCOc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIInChI=1S/C21H25N3O6S/c1-29-17-9-14-12(11-22-13-4-6-24(7-5-13)31(3,27)28)8-16-19(21(26)23-20(16)25)15(14)10-18(17)30-2/h8-10,13,22H,4-7,11H2,1-3H3,(H,23,25,26)
InChIKeyJCHZFJWNFQGPTA-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.25
Rot. Bonds6

About 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione

7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione (PubChem CID 91937769) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione
PubChem CID91937769
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione
SMILESCOc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIInChI=1S/C21H25N3O6S/c1-29-17-9-14-12(11-22-13-4-6-24(7-5-13)31(3,27)28)8-16-19(21(26)23-20(16)25)15(14)10-18(17)30-2/h8-10,13,22H,4-7,11H2,1-3H3,(H,23,25,26)
InChIKeyJCHZFJWNFQGPTA-UHFFFAOYSA-N
XLogP1.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione?
The IUPAC name of 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione (CID 91937769) is 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione?
The canonical SMILES for 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione is COc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O.
What is the InChIKey of 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione?
The InChIKey is JCHZFJWNFQGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-29-17-9-14-12(11-22-13-4-6-24(7-5-13)31(3,27)28)8-16-19(21(26)23-20(16)25)15(14)10-18(17)30-2/h8-10,13,22H,4-7,11H2,1-3H3,(H,23,25,26).
What are the key properties of 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione?
7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione has a molecular weight of 447.51 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 91937769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).