6-[3-[3-(6-chloro-5-nitro-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

C33H27ClN4O6 — CID 10326405

About 6-[3-[3-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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 10326405) has the molecular formula C33H27ClN4O6 and a molecular weight of 611.05 g/mol. Its IUPAC name is 6-[3-[3-(6-chloro-5-nitro-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 Name: 6-[3-[3-(6-chloro-5-nitro-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: 10326405
• Molecular Formula: C33H27ClN4O6
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.16
• IUPAC Name: 6-[3-[3-(6-chloro-5-nitro-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
• SMILES: CN(CCCN1C(=O)c2cccc3c(Cl)c([N+](=O)[O-])cc(c23)C1=O)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
• InChI: InChI=1S/C33H27ClN4O6/c1-35(13-3-15-36-31(40)22-11-9-18-7-8-19-10-12-23(32(36)41)28(22)26(18)19)14-4-16-37-30(39)21-6-2-5-20-27(21)24(33(37)42)17-25(29(20)34)38(43)44/h2,5-6,9-12,17H,3-4,7-8,13-16H2,1H3
• InChIKey: QDBRMRZJYXYBND-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 121.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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 10326405) is 6-[3-[3-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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)c2cccc3c(Cl)c([N+](=O)[O-])cc(c23)C1=O)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.

What is the InChIKey of 6-[3-[3-(6-chloro-5-nitro-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 QDBRMRZJYXYBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O6/c1-35(13-3-15-36-31(40)22-11-9-18-7-8-19-10-12-23(32(36)41)28(22)26(18)19)14-4-16-37-30(39)21-6-2-5-20-27(21)24(33(37)42)17-25(29(20)34)38(43)44/h2,5-6,9-12,17H,3-4,7-8,13-16H2,1H3.

What are the key properties of 6-[3-[3-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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 611.05 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(6-chloro-5-nitro-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 10326405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).