8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione

C41H34N6O8 — CID 45027891

IUPAC8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C41H34N6O8/c48-38-29-10-3-2-9-28(29)36-35(38)27-14-12-25(47(54)55)23-33(27)41(51)44(36)20-6-18-42-16-5-17-43-19-7-21-45-37-32-22-24(46(52)53)13-15-30(32)39(49)34(37)26-8-1-4-11-31(26)40(45)50/h1-4,8-15,22-23,42-43H,5-7,16-21H2
InChIKeyAHPZKMKWGRCHRS-UHFFFAOYSA-N
MW738.76 g/mol
LogP5.61
Rot. Bonds14

About 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione

8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 45027891) has the molecular formula C41H34N6O8 and a molecular weight of 738.76 g/mol. Its IUPAC name is 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID45027891
Molecular FormulaC41H34N6O8
Molecular Weight738.76 g/mol
Exact Mass738.24
IUPAC Name8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C41H34N6O8/c48-38-29-10-3-2-9-28(29)36-35(38)27-14-12-25(47(54)55)23-33(27)41(51)44(36)20-6-18-42-16-5-17-43-19-7-21-45-37-32-22-24(46(52)53)13-15-30(32)39(49)34(37)26-8-1-4-11-31(26)40(45)50/h1-4,8-15,22-23,42-43H,5-7,16-21H2
InChIKeyAHPZKMKWGRCHRS-UHFFFAOYSA-N
XLogP5.61
TPSA188.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]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 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 45027891) is 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione is O=C1c2ccc([N+](=O)[O-])cc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is AHPZKMKWGRCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6O8/c48-38-29-10-3-2-9-28(29)36-35(38)27-14-12-25(47(54)55)23-33(27)41(51)44(36)20-6-18-42-16-5-17-43-19-7-21-45-37-32-22-24(46(52)53)13-15-30(32)39(49)34(37)26-8-1-4-11-31(26)40(45)50/h1-4,8-15,22-23,42-43H,5-7,16-21H2.
What are the key properties of 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?
8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 738.76 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 45027891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).