2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C42H46N8O8 — CID 143238246

IUPAC2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCN(CCCNCCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C42H46N8O8/c1-44(23-24-48-40(52)30-14-9-12-28-36(30)32(42(48)54)26-34(50(57)58)38(28)46-20-6-3-7-21-46)17-10-15-43-16-22-47-39(51)29-13-8-11-27-35(29)31(41(47)53)25-33(49(55)56)37(27)45-18-4-2-5-19-45/h8-9,11-14,25-26,43H,2-7,10,15-24H2,1H3
InChIKeyXADSPBXFZHSGFZ-UHFFFAOYSA-N
MW790.88 g/mol
LogP5.59
Rot. Bonds14

About 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 143238246) has the molecular formula C42H46N8O8 and a molecular weight of 790.88 g/mol. Its IUPAC name is 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID143238246
Molecular FormulaC42H46N8O8
Molecular Weight790.88 g/mol
Exact Mass790.34
IUPAC Name2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCN(CCCNCCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C42H46N8O8/c1-44(23-24-48-40(52)30-14-9-12-28-36(30)32(42(48)54)26-34(50(57)58)38(28)46-20-6-3-7-21-46)17-10-15-43-16-22-47-39(51)29-13-8-11-27-35(29)31(41(47)53)25-33(49(55)56)37(27)45-18-4-2-5-19-45/h8-9,11-14,25-26,43H,2-7,10,15-24H2,1H3
InChIKeyXADSPBXFZHSGFZ-UHFFFAOYSA-N
XLogP5.59
TPSA182.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 143238246) is 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is CN(CCCNCCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is XADSPBXFZHSGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O8/c1-44(23-24-48-40(52)30-14-9-12-28-36(30)32(42(48)54)26-34(50(57)58)38(28)46-20-6-3-7-21-46)17-10-15-43-16-22-47-39(51)29-13-8-11-27-35(29)31(41(47)53)25-33(49(55)56)37(27)45-18-4-2-5-19-45/h8-9,11-14,25-26,43H,2-7,10,15-24H2,1H3.
What are the key properties of 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 790.88 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 143238246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).