(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate

C23H16N2O5 — CID 154625345

IUPAC(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)C=CC1=O
InChIInChI=1S/C23H16N2O5/c26-20(13-14-23(29)30-25-21(27)11-12-22(25)28)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8,11-12H,13-15H2
InChIKeyCRRTXMMHJWGUFX-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.10
Rot. Bonds4

About (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate

(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate (PubChem CID 154625345) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
PubChem CID154625345
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)C=CC1=O
InChIInChI=1S/C23H16N2O5/c26-20(13-14-23(29)30-25-21(27)11-12-22(25)28)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8,11-12H,13-15H2
InChIKeyCRRTXMMHJWGUFX-UHFFFAOYSA-N
XLogP2.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate (CID 154625345) is (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate is O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate?
The InChIKey is CRRTXMMHJWGUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-20(13-14-23(29)30-25-21(27)11-12-22(25)28)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8,11-12H,13-15H2.
What are the key properties of (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate?
(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate has a molecular weight of 400.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate is sourced from PubChem (CID 154625345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).