methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate

C19H18N2O7 — CID 20723773

IUPACmethyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(=O)c2cc3c(=O)n(CC=O)c(=O)c3cc2c1=O
InChIInChI=1S/C19H18N2O7/c1-28-15(23)5-3-2-4-6-20-16(24)11-9-13-14(10-12(11)17(20)25)19(27)21(7-8-22)18(13)26/h8-10H,2-7H2,1H3
InChIKeyIWZIMFDNRMICLH-UHFFFAOYSA-N
MW386.36 g/mol
LogP-0.16
Rot. Bonds8

About methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate

methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate (PubChem CID 20723773) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate
PubChem CID20723773
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Namemethyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(=O)c2cc3c(=O)n(CC=O)c(=O)c3cc2c1=O
InChIInChI=1S/C19H18N2O7/c1-28-15(23)5-3-2-4-6-20-16(24)11-9-13-14(10-12(11)17(20)25)19(27)21(7-8-22)18(13)26/h8-10H,2-7H2,1H3
InChIKeyIWZIMFDNRMICLH-UHFFFAOYSA-N
XLogP-0.16
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate?
The IUPAC name of methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate (CID 20723773) is methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate.
What is the SMILES notation for methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate?
The canonical SMILES for methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate is COC(=O)CCCCCn1c(=O)c2cc3c(=O)n(CC=O)c(=O)c3cc2c1=O.
What is the InChIKey of methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate?
The InChIKey is IWZIMFDNRMICLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-28-15(23)5-3-2-4-6-20-16(24)11-9-13-14(10-12(11)17(20)25)19(27)21(7-8-22)18(13)26/h8-10H,2-7H2,1H3.
What are the key properties of methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate?
methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate has a molecular weight of 386.36 g/mol, XLogP of -0.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1,3,5,7-tetraoxo-2-(2-oxoethyl)pyrrolo[3,4-f]isoindol-6-yl]hexanoate is sourced from PubChem (CID 20723773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).