4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide

C36H34N6O10 — CID 143500984

IUPAC4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide
SMILESCC(O)CCC(=O)N(CCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C36H34N6O10/c1-21(43)9-10-30(44)38(15-16-40-34(46)27-8-3-6-23-18-25(42(51)52)20-29(32(23)27)36(40)48)13-4-11-37-12-14-39-33(45)26-7-2-5-22-17-24(41(49)50)19-28(31(22)26)35(39)47/h2-3,5-8,17-21,37,43H,4,9-16H2,1H3
InChIKeyIUIXIWUOYCSIOL-UHFFFAOYSA-N
MW710.70 g/mol
LogP3.67
Rot. Bonds15

About 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide

4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide (PubChem CID 143500984) has the molecular formula C36H34N6O10 and a molecular weight of 710.70 g/mol. Its IUPAC name is 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide.

Molecular Properties

Compound Name4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide
PubChem CID143500984
Molecular FormulaC36H34N6O10
Molecular Weight710.70 g/mol
Exact Mass710.23
IUPAC Name4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide
SMILESCC(O)CCC(=O)N(CCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C36H34N6O10/c1-21(43)9-10-30(44)38(15-16-40-34(46)27-8-3-6-23-18-25(42(51)52)20-29(32(23)27)36(40)48)13-4-11-37-12-14-39-33(45)26-7-2-5-22-17-24(41(49)50)19-28(31(22)26)35(39)47/h2-3,5-8,17-21,37,43H,4,9-16H2,1H3
InChIKeyIUIXIWUOYCSIOL-UHFFFAOYSA-N
XLogP3.67
TPSA213.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide?
The IUPAC name of 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide (CID 143500984) is 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide.
What is the SMILES notation for 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide?
The canonical SMILES for 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide is CC(O)CCC(=O)N(CCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide?
The InChIKey is IUIXIWUOYCSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O10/c1-21(43)9-10-30(44)38(15-16-40-34(46)27-8-3-6-23-18-25(42(51)52)20-29(32(23)27)36(40)48)13-4-11-37-12-14-39-33(45)26-7-2-5-22-17-24(41(49)50)19-28(31(22)26)35(39)47/h2-3,5-8,17-21,37,43H,4,9-16H2,1H3.
What are the key properties of 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide?
4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide has a molecular weight of 710.70 g/mol, XLogP of 3.67, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide is sourced from PubChem (CID 143500984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).