(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate

C26H27N4O5+ — CID 169044175

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=N3)CC[N+]=2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H27N4O5/c1-2-28-10-7-16-12-18-22(14-20(16)28)34-23-15-21-17(13-19(23)27-18)8-11-29(21)9-3-4-26(33)35-30-24(31)5-6-25(30)32/h12-15H,2-11H2,1H3/q+1
InChIKeyFJROOFGCYXIHAD-UHFFFAOYSA-N
MW475.53 g/mol
LogP1.56
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate

(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate (PubChem CID 169044175) has the molecular formula C26H27N4O5+ and a molecular weight of 475.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate
PubChem CID169044175
Molecular FormulaC26H27N4O5+
Molecular Weight475.53 g/mol
Exact Mass475.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=N3)CC[N+]=2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H27N4O5/c1-2-28-10-7-16-12-18-22(14-20(16)28)34-23-15-21-17(13-19(23)27-18)8-11-29(21)9-3-4-26(33)35-30-24(31)5-6-25(30)32/h12-15H,2-11H2,1H3/q+1
InChIKeyFJROOFGCYXIHAD-UHFFFAOYSA-N
XLogP1.56
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 169044240
20-ethyl-6-propyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
CID 123155710
[6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 173039319
(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate
CID 25225702
3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate
CID 58049229
2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
CID 169450608
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate
CID 167710578
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate (CID 169044175) is (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate is CCN1CCc2cc3c(cc21)Oc1cc2c(cc1=N3)CC[N+]=2CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate?
The InChIKey is FJROOFGCYXIHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4O5/c1-2-28-10-7-16-12-18-22(14-20(16)28)34-23-15-21-17(13-19(23)27-18)8-11-29(21)9-3-4-26(33)35-30-24(31)5-6-25(30)32/h12-15H,2-11H2,1H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate has a molecular weight of 475.53 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate is sourced from PubChem (CID 169044175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).