[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate

C30H36N2O6 — CID 123844375

IUPAC[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate
SMILESCC1CN1C(=O)c1cccc(C(=O)OC(C)(C)CCC(C)(C)OC(=O)c2cccc(C(=O)N3CC3C)c2)c1
InChIInChI=1S/C30H36N2O6/c1-19-17-31(19)25(33)21-9-7-11-23(15-21)27(35)37-29(3,4)13-14-30(5,6)38-28(36)24-12-8-10-22(16-24)26(34)32-18-20(32)2/h7-12,15-16,19-20H,13-14,17-18H2,1-6H3
InChIKeyNIGMCFJLUUJTIW-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.73
Rot. Bonds9

About [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate

[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate (PubChem CID 123844375) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate.

Molecular Properties

Compound Name[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate
PubChem CID123844375
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate
SMILESCC1CN1C(=O)c1cccc(C(=O)OC(C)(C)CCC(C)(C)OC(=O)c2cccc(C(=O)N3CC3C)c2)c1
InChIInChI=1S/C30H36N2O6/c1-19-17-31(19)25(33)21-9-7-11-23(15-21)27(35)37-29(3,4)13-14-30(5,6)38-28(36)24-12-8-10-22(16-24)26(34)32-18-20(32)2/h7-12,15-16,19-20H,13-14,17-18H2,1-6H3
InChIKeyNIGMCFJLUUJTIW-UHFFFAOYSA-N
XLogP4.73
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate 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

[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
CID 98086105
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
[3-(difluoromethoxy)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 51077390
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(2,5-dimethylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 64979486
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
CID 54244117
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
(2,5-dimethylmorpholin-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 51077388
3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid
CID 61424863
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate?
The IUPAC name of [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate (CID 123844375) is [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate.
What is the SMILES notation for [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate?
The canonical SMILES for [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate is CC1CN1C(=O)c1cccc(C(=O)OC(C)(C)CCC(C)(C)OC(=O)c2cccc(C(=O)N3CC3C)c2)c1.
What is the InChIKey of [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate?
The InChIKey is NIGMCFJLUUJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-19-17-31(19)25(33)21-9-7-11-23(15-21)27(35)37-29(3,4)13-14-30(5,6)38-28(36)24-12-8-10-22(16-24)26(34)32-18-20(32)2/h7-12,15-16,19-20H,13-14,17-18H2,1-6H3.
What are the key properties of [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate?
[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate has a molecular weight of 520.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate is sourced from PubChem (CID 123844375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).