dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate

C26H17N3O10 — CID 58667812

IUPACdimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)c2cc(N3C(=O)C=CC3=O)cc3cc(N4C(=O)C=CC4=O)cc(c23)C1=O
InChIInChI=1S/C26H17N3O10/c1-38-22(34)11-17(26(37)39-2)29-24(35)15-9-13(27-18(30)3-4-19(27)31)7-12-8-14(10-16(23(12)15)25(29)36)28-20(32)5-6-21(28)33/h3-10,17H,11H2,1-2H3/t17-/m0/s1
InChIKeyWKOFFPVIIBIWMJ-KRWDZBQOSA-N
MW531.43 g/mol
LogP0.40
Rot. Bonds6

About dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate

dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate (PubChem CID 58667812) has the molecular formula C26H17N3O10 and a molecular weight of 531.43 g/mol. Its IUPAC name is dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate
PubChem CID58667812
Molecular FormulaC26H17N3O10
Molecular Weight531.43 g/mol
Exact Mass531.09
IUPAC Namedimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)c2cc(N3C(=O)C=CC3=O)cc3cc(N4C(=O)C=CC4=O)cc(c23)C1=O
InChIInChI=1S/C26H17N3O10/c1-38-22(34)11-17(26(37)39-2)29-24(35)15-9-13(27-18(30)3-4-19(27)31)7-12-8-14(10-16(23(12)15)25(29)36)28-20(32)5-6-21(28)33/h3-10,17H,11H2,1-2H3/t17-/m0/s1
InChIKeyWKOFFPVIIBIWMJ-KRWDZBQOSA-N
XLogP0.40
TPSA164.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate (CID 58667812) is dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate is COC(=O)C[C@@H](C(=O)OC)N1C(=O)c2cc(N3C(=O)C=CC3=O)cc3cc(N4C(=O)C=CC4=O)cc(c23)C1=O.
What is the InChIKey of dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate?
The InChIKey is WKOFFPVIIBIWMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H17N3O10/c1-38-22(34)11-17(26(37)39-2)29-24(35)15-9-13(27-18(30)3-4-19(27)31)7-12-8-14(10-16(23(12)15)25(29)36)28-20(32)5-6-21(28)33/h3-10,17H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate?
dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate has a molecular weight of 531.43 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate is sourced from PubChem (CID 58667812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).