2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione

C23H23N5O5 — CID 155514023

IUPAC2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O
InChIInChI=1S/C23H23N5O5/c1-14-24-11-20(28(32)33)26(14)12-15(29)13-27-22(30)17-6-4-5-16-19(25-9-2-3-10-25)8-7-18(21(16)17)23(27)31/h4-8,11,15,29H,2-3,9-10,12-13H2,1H3
InChIKeyUEENBTCGFHLQIH-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155514023) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155514023
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O
InChIInChI=1S/C23H23N5O5/c1-14-24-11-20(28(32)33)26(14)12-15(29)13-27-22(30)17-6-4-5-16-19(25-9-2-3-10-25)8-7-18(21(16)17)23(27)31/h4-8,11,15,29H,2-3,9-10,12-13H2,1H3
InChIKeyUEENBTCGFHLQIH-UHFFFAOYSA-N
XLogP2.51
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 155514023) is 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione is Cc1ncc([N+](=O)[O-])n1CC(O)CN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is UEENBTCGFHLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-14-24-11-20(28(32)33)26(14)12-15(29)13-27-22(30)17-6-4-5-16-19(25-9-2-3-10-25)8-7-18(21(16)17)23(27)31/h4-8,11,15,29H,2-3,9-10,12-13H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 449.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155514023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).