(2,5-dioxopyrrolidin-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

C23H18N2O5 — CID 77078178

IUPAC(2,5-dioxopyrrolidin-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)CCC1=O
InChIInChI=1S/C23H18N2O5/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/h1-8H,11-15H2
InChIKeyXCEBOJWFQSQZKR-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.32
Rot. Bonds4

About (2,5-dioxopyrrolidin-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-dioxopyrrolidin-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 77078178) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-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-dioxopyrrolidin-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 CID77078178
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name(2,5-dioxopyrrolidin-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)CCC1=O
InChIInChI=1S/C23H18N2O5/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/h1-8H,11-15H2
InChIKeyXCEBOJWFQSQZKR-UHFFFAOYSA-N
XLogP2.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.32
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'}

Analyze (2,5-dioxopyrrolidin-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 with MolForge

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Related Compounds

11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic acid
CID 91757805
4-(dibenzo[b,f]azocin-5(6H)-yl)-4-oxobutanoic acid
CID 102366591
4-(6H-Dibenzo[b,f]azocin-5-yl)-4-oxo-butyric acid methyl ester
CID 77078190
Dibenz(b,f)azocine-5(6H)-butanoic acid, 11,12-didehydro-gamma-oxo-, methyl ester
CID 101553860
4-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride
CID 153489405
4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid
CID 39450114
(2,5-Dioxopyrrolidin-1-yl) 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 49785787
DBCO-Sulfo-NHS ester
CID 77078153
DBCO-C6-SulfoNHS ester
CID 77078154
DBCO-C6-NHS ester
CID 86580459
(2,5-dioxopyrrolidin-1-yl) (2R)-2-[2-(N,2-dimethylanilino)-2-oxoethyl]-4-methylpentanoate
CID 88340288
2,5-Dioxo-1-pyrrolidinyl 5-[[3-(11,12-didehydrodibenz[b,f]azocin-5(6H)-yl)-3-oxopropyl]amino]-5-oxopentanoate
CID 88885162

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-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-dioxopyrrolidin-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 77078178) is (2,5-dioxopyrrolidin-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-dioxopyrrolidin-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-dioxopyrrolidin-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)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-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 XCEBOJWFQSQZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/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/h1-8H,11-15H2.
What are the key properties of (2,5-dioxopyrrolidin-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-dioxopyrrolidin-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 402.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-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 77078178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).