[6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate

C18H21N3O4 — CID 10593474

IUPAC[6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
SMILESCCCCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(C)=O
InChIInChI=1S/C18H21N3O4/c1-3-4-5-11-14(20-8-9-20)17(24)13-15(16(11)23)21-7-6-12(18(21)19-13)25-10(2)22/h12H,3-9H2,1-2H3
InChIKeyCKHIGJCCWYNDSH-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.03
Rot. Bonds5

About [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate

[6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate (PubChem CID 10593474) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate.

Molecular Properties

Compound Name[6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
PubChem CID10593474
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
SMILESCCCCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(C)=O
InChIInChI=1S/C18H21N3O4/c1-3-4-5-11-14(20-8-9-20)17(24)13-15(16(11)23)21-7-6-12(18(21)19-13)25-10(2)22/h12H,3-9H2,1-2H3
InChIKeyCKHIGJCCWYNDSH-UHFFFAOYSA-N
XLogP2.03
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
CID 70682646
(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
CID 10611414
(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate
CID 134878930
(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 46188367
6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane
CID 157254876
[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate
CID 927914
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate
CID 10039736
2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 22419125
5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine
CID 168974943
[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
CID 118943913
[4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
CID 23276745

Frequently Asked Questions

What is the IUPAC name of [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
The IUPAC name of [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate (CID 10593474) is [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate.
What is the SMILES notation for [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
The canonical SMILES for [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate is CCCCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(C)=O.
What is the InChIKey of [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
The InChIKey is CKHIGJCCWYNDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-4-5-11-14(20-8-9-20)17(24)13-15(16(11)23)21-7-6-12(18(21)19-13)25-10(2)22/h12H,3-9H2,1-2H3.
What are the key properties of [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
[6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate has a molecular weight of 343.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aziridin-1-yl)-7-butyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate is sourced from PubChem (CID 10593474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).