6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione

C25H27N3O6 — CID 10412172

IUPAC6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione
SMILESCCN(CC)CCCn1c2c(c3cc(OC)c(OC)cc3c1=O)C(=O)c1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C25H27N3O6/c1-5-26(6-2)10-7-11-27-23-18-12-15(28(31)32)8-9-16(18)24(29)22(23)17-13-20(33-3)21(34-4)14-19(17)25(27)30/h8-9,12-14H,5-7,10-11H2,1-4H3
InChIKeyDELKZYCROIYJGT-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.87
Rot. Bonds9

About 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione

6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 10412172) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID10412172
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione
SMILESCCN(CC)CCCn1c2c(c3cc(OC)c(OC)cc3c1=O)C(=O)c1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C25H27N3O6/c1-5-26(6-2)10-7-11-27-23-18-12-15(28(31)32)8-9-16(18)24(29)22(23)17-13-20(33-3)21(34-4)14-19(17)25(27)30/h8-9,12-14H,5-7,10-11H2,1-4H3
InChIKeyDELKZYCROIYJGT-UHFFFAOYSA-N
XLogP3.87
TPSA103.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione (CID 10412172) is 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione is CCN(CC)CCCn1c2c(c3cc(OC)c(OC)cc3c1=O)C(=O)c1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is DELKZYCROIYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-5-26(6-2)10-7-11-27-23-18-12-15(28(31)32)8-9-16(18)24(29)22(23)17-13-20(33-3)21(34-4)14-19(17)25(27)30/h8-9,12-14H,5-7,10-11H2,1-4H3.
What are the key properties of 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione?
6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 465.51 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 10412172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).