3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione

C23H21N5O4 — CID 127252642

IUPAC3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(CCNc4ncnn4C)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C23H21N5O4/c1-27-23(25-12-26-27)24-10-11-28-19-13-6-4-5-7-14(13)20(29)17(19)15-8-9-16(31-2)21(32-3)18(15)22(28)30/h4-9,12H,10-11H2,1-3H3,(H,24,25,26)
InChIKeyFPSHYMAJXVABKZ-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.47
Rot. Bonds6

About 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione

3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127252642) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127252642
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(CCNc4ncnn4C)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C23H21N5O4/c1-27-23(25-12-26-27)24-10-11-28-19-13-6-4-5-7-14(13)20(29)17(19)15-8-9-16(31-2)21(32-3)18(15)22(28)30/h4-9,12H,10-11H2,1-3H3,(H,24,25,26)
InChIKeyFPSHYMAJXVABKZ-UHFFFAOYSA-N
XLogP2.47
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127252642) is 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c3c(n(CCNc4ncnn4C)c(=O)c2c1OC)-c1ccccc1C3=O.
What is the InChIKey of 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is FPSHYMAJXVABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-27-23(25-12-26-27)24-10-11-28-19-13-6-4-5-7-14(13)20(29)17(19)15-8-9-16(31-2)21(32-3)18(15)22(28)30/h4-9,12H,10-11H2,1-3H3,(H,24,25,26).
What are the key properties of 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 431.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127252642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).