(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate

C27H22N4O6 — CID 118074386

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate
SMILESCN1Cc2cc3c4c(cccc4c2N(C)C1)C(=O)N(c1ccc(C(=O)ON2C(=O)CCC2=O)cc1)C3=O
InChIInChI=1S/C27H22N4O6/c1-28-13-16-12-20-23-18(24(16)29(2)14-28)4-3-5-19(23)25(34)30(26(20)35)17-8-6-15(7-9-17)27(36)37-31-21(32)10-11-22(31)33/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHIWAVRJKKMJHKW-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.70
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate (PubChem CID 118074386) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate
PubChem CID118074386
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate
SMILESCN1Cc2cc3c4c(cccc4c2N(C)C1)C(=O)N(c1ccc(C(=O)ON2C(=O)CCC2=O)cc1)C3=O
InChIInChI=1S/C27H22N4O6/c1-28-13-16-12-20-23-18(24(16)29(2)14-28)4-3-5-19(23)25(34)30(26(20)35)17-8-6-15(7-9-17)27(36)37-31-21(32)10-11-22(31)33/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHIWAVRJKKMJHKW-UHFFFAOYSA-N
XLogP2.70
TPSA107.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate 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) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate (CID 118074386) is (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate is CN1Cc2cc3c4c(cccc4c2N(C)C1)C(=O)N(c1ccc(C(=O)ON2C(=O)CCC2=O)cc1)C3=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate?
The InChIKey is HIWAVRJKKMJHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-28-13-16-12-20-23-18(24(16)29(2)14-28)4-3-5-19(23)25(34)30(26(20)35)17-8-6-15(7-9-17)27(36)37-31-21(32)10-11-22(31)33/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate has a molecular weight of 498.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate is sourced from PubChem (CID 118074386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).