6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile

C22H19N3O2 — CID 71544866

IUPAC6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile
SMILESCN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C22H19N3O2/c1-24(2)10-5-11-25-20-16-6-3-4-7-17(16)21(26)19(20)15-9-8-14(13-23)12-18(15)22(25)27/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyYQANUQAHLBEXHV-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.04
Rot. Bonds4

About 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile

6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile (PubChem CID 71544866) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile
PubChem CID71544866
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile
SMILESCN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C22H19N3O2/c1-24(2)10-5-11-25-20-16-6-3-4-7-17(16)21(26)19(20)15-9-8-14(13-23)12-18(15)22(25)27/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyYQANUQAHLBEXHV-UHFFFAOYSA-N
XLogP3.04
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile?
The IUPAC name of 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile (CID 71544866) is 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile?
The canonical SMILES for 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile is CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile?
The InChIKey is YQANUQAHLBEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-24(2)10-5-11-25-20-16-6-3-4-7-17(16)21(26)19(20)15-9-8-14(13-23)12-18(15)22(25)27/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile?
6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile is sourced from PubChem (CID 71544866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).