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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Related Compounds

(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 67790834
1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601

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).