4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate

C39H43N3O8 — CID 146321332

IUPAC4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate
SMILESCC1CC(C)C2C(=O)N(OC(=O)CCC(=O)OCCOC(=O)N3CCN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C39H43N3O8/c1-27-26-28(2)35-34(27)36(45)42(37(35)46)50-33(44)19-18-32(43)48-24-25-49-38(47)40-20-22-41(23-21-40)39(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,27-28,34-35H,18-26H2,1-2H3
InChIKeyKRQKKUOLCHDPTR-UHFFFAOYSA-N
MW681.79 g/mol
LogP4.79
Rot. Bonds11

About 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate

4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate (PubChem CID 146321332) has the molecular formula C39H43N3O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate.

Molecular Properties

Compound Name4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate
PubChem CID146321332
Molecular FormulaC39H43N3O8
Molecular Weight681.79 g/mol
Exact Mass681.31
IUPAC Name4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate
SMILESCC1CC(C)C2C(=O)N(OC(=O)CCC(=O)OCCOC(=O)N3CCN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C39H43N3O8/c1-27-26-28(2)35-34(27)36(45)42(37(35)46)50-33(44)19-18-32(43)48-24-25-49-38(47)40-20-22-41(23-21-40)39(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,27-28,34-35H,18-26H2,1-2H3
InChIKeyKRQKKUOLCHDPTR-UHFFFAOYSA-N
XLogP4.79
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.79
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate
CID 156550834
2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate
CID 153457501
4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate
CID 163564129
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
2-sulfanylethyl 4-tritylpiperazine-1-carboxylate
CID 130377790
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
tert-butyl 4-(3-phenylpropanoyloxy)piperazine-1-carboxylate
CID 18407618
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
N-methoxy-N-methyl-4-(1-tritylpiperidin-4-yl)butanamide
CID 21196039
1-(1-tritylpiperidin-4-yl)propan-2-one
CID 20685215

Frequently Asked Questions

What is the IUPAC name of 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate?
The IUPAC name of 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate (CID 146321332) is 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate.
What is the SMILES notation for 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate?
The canonical SMILES for 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate is CC1CC(C)C2C(=O)N(OC(=O)CCC(=O)OCCOC(=O)N3CCN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate?
The InChIKey is KRQKKUOLCHDPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O8/c1-27-26-28(2)35-34(27)36(45)42(37(35)46)50-33(44)19-18-32(43)48-24-25-49-38(47)40-20-22-41(23-21-40)39(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,27-28,34-35H,18-26H2,1-2H3.
What are the key properties of 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate?
4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate has a molecular weight of 681.79 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate is sourced from PubChem (CID 146321332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).