2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione

C37H32N6O6 — CID 54129958

IUPAC2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESC[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)N1C(=O)c2cccc3cc(-c4ccccn4)cc(c23)C1=O
InChIInChI=1S/C37H32N6O6/c1-21(41-34(44)27-9-5-7-23-15-25(31-11-3-4-12-40-31)17-29(32(23)27)36(41)46)19-38-13-14-39-20-22(2)42-35(45)28-10-6-8-24-16-26(43(48)49)18-30(33(24)28)37(42)47/h3-12,15-18,21-22,38-39H,13-14,19-20H2,1-2H3/t21-,22-/m1/s1
InChIKeyNTQNWIUJJDDESZ-FGZHOGPDSA-N
MW656.70 g/mol
LogP4.81
Rot. Bonds11

About 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione

2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 54129958) has the molecular formula C37H32N6O6 and a molecular weight of 656.70 g/mol. Its IUPAC name is 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID54129958
Molecular FormulaC37H32N6O6
Molecular Weight656.70 g/mol
Exact Mass656.24
IUPAC Name2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESC[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)N1C(=O)c2cccc3cc(-c4ccccn4)cc(c23)C1=O
InChIInChI=1S/C37H32N6O6/c1-21(41-34(44)27-9-5-7-23-15-25(31-11-3-4-12-40-31)17-29(32(23)27)36(41)46)19-38-13-14-39-20-22(2)42-35(45)28-10-6-8-24-16-26(43(48)49)18-30(33(24)28)37(42)47/h3-12,15-18,21-22,38-39H,13-14,19-20H2,1-2H3/t21-,22-/m1/s1
InChIKeyNTQNWIUJJDDESZ-FGZHOGPDSA-N
XLogP4.81
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.70
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione (CID 54129958) is 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione is C[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)N1C(=O)c2cccc3cc(-c4ccccn4)cc(c23)C1=O.
What is the InChIKey of 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NTQNWIUJJDDESZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C37H32N6O6/c1-21(41-34(44)27-9-5-7-23-15-25(31-11-3-4-12-40-31)17-29(32(23)27)36(41)46)19-38-13-14-39-20-22(2)42-35(45)28-10-6-8-24-16-26(43(48)49)18-30(33(24)28)37(42)47/h3-12,15-18,21-22,38-39H,13-14,19-20H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 656.70 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54129958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).