(2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate

C27H25N3O6 — CID 88885162

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate
SMILESO=C(CCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C27H25N3O6/c31-23(10-5-11-27(35)36-30-25(33)14-15-26(30)34)28-17-16-24(32)29-18-21-8-2-1-6-19(21)12-13-20-7-3-4-9-22(20)29/h1-4,6-9H,5,10-11,14-18H2,(H,28,31)
InChIKeySNBZBHTXJNHQBJ-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.22
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate (PubChem CID 88885162) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate
PubChem CID88885162
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate
SMILESO=C(CCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C27H25N3O6/c31-23(10-5-11-27(35)36-30-25(33)14-15-26(30)34)28-17-16-24(32)29-18-21-8-2-1-6-19(21)12-13-20-7-3-4-9-22(20)29/h1-4,6-9H,5,10-11,14-18H2,(H,28,31)
InChIKeySNBZBHTXJNHQBJ-UHFFFAOYSA-N
XLogP2.22
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate (CID 88885162) is (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate is O=C(CCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate?
The InChIKey is SNBZBHTXJNHQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c31-23(10-5-11-27(35)36-30-25(33)14-15-26(30)34)28-17-16-24(32)29-18-21-8-2-1-6-19(21)12-13-20-7-3-4-9-22(20)29/h1-4,6-9H,5,10-11,14-18H2,(H,28,31).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate has a molecular weight of 487.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoate is sourced from PubChem (CID 88885162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).