6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C33H27N5O8 — CID 10416433

IUPAC6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCN(CCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C33H27N5O8/c1-34(10-2-12-35-30(39)23-8-6-18-4-5-19-7-9-24(31(35)40)29(23)27(18)19)11-3-13-36-32(41)25-16-21(37(43)44)14-20-15-22(38(45)46)17-26(28(20)25)33(36)42/h6-9,14-17H,2-5,10-13H2,1H3
InChIKeyMYPFMYFOYXLHDL-UHFFFAOYSA-N
MW621.61 g/mol
LogP4.51
Rot. Bonds10

About 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 10416433) has the molecular formula C33H27N5O8 and a molecular weight of 621.61 g/mol. Its IUPAC name is 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID10416433
Molecular FormulaC33H27N5O8
Molecular Weight621.61 g/mol
Exact Mass621.19
IUPAC Name6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCN(CCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C33H27N5O8/c1-34(10-2-12-35-30(39)23-8-6-18-4-5-19-7-9-24(31(35)40)29(23)27(18)19)11-3-13-36-32(41)25-16-21(37(43)44)14-20-15-22(38(45)46)17-26(28(20)25)33(36)42/h6-9,14-17H,2-5,10-13H2,1H3
InChIKeyMYPFMYFOYXLHDL-UHFFFAOYSA-N
XLogP4.51
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione with MolForge

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Related Compounds

Mitonafide
CID 327044
Pinafide
CID 327045
5-(5-Nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
CID 53321848
1h-Benz(de)isoquinoline-1,3(2h)-dione, 2-(3-(dimethylamino)propyl)-6-nitro-
CID 185146
5-Nitro-2-[2-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 9831476
15-[2-(Dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10338734
15-[2-(Dimethylamino)ethyl]-6-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10473890
6-Nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10556743
5-Nitro-2-(2-dimethylaminoethyl)benzo(de)isoquinoline-1,3-dione hydrochloride
CID 12680929
2-Methyl-5-nitro-benzo[de]isoquinoline-1,3-dione
CID 372024
1H-Benz[de]isoquinoline-1, 2,2'-[1,2-ethanediylbis(imino-3,1-propanediyl)]bis[5-nitro-
CID 355133
11-[2-(Dimethylamino)ethyl]-3-nitro-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 10522716

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 10416433) is 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is CN(CCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.
What is the InChIKey of 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is MYPFMYFOYXLHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O8/c1-34(10-2-12-35-30(39)23-8-6-18-4-5-19-7-9-24(31(35)40)29(23)27(18)19)11-3-13-36-32(41)25-16-21(37(43)44)14-20-15-22(38(45)46)17-26(28(20)25)33(36)42/h6-9,14-17H,2-5,10-13H2,1H3.
What are the key properties of 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 621.61 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 10416433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).