2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate

C21H26N2O4 — CID 160664243

IUPAC2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate
SMILESCCOC(=O)c1cc2n(c1)CCCN(C(=O)OCc1cc(C)cc(C)c1)C2
InChIInChI=1S/C21H26N2O4/c1-4-26-20(24)18-11-19-13-23(7-5-6-22(19)12-18)21(25)27-14-17-9-15(2)8-16(3)10-17/h8-12H,4-7,13-14H2,1-3H3
InChIKeyRMBQKRITHQNLPP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.82
Rot. Bonds4

About 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate

2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate (PubChem CID 160664243) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate
PubChem CID160664243
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate
SMILESCCOC(=O)c1cc2n(c1)CCCN(C(=O)OCc1cc(C)cc(C)c1)C2
InChIInChI=1S/C21H26N2O4/c1-4-26-20(24)18-11-19-13-23(7-5-6-22(19)12-18)21(25)27-14-17-9-15(2)8-16(3)10-17/h8-12H,4-7,13-14H2,1-3H3
InChIKeyRMBQKRITHQNLPP-UHFFFAOYSA-N
XLogP3.82
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate 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-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate?
The IUPAC name of 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate (CID 160664243) is 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate.
What is the SMILES notation for 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate?
The canonical SMILES for 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate is CCOC(=O)c1cc2n(c1)CCCN(C(=O)OCc1cc(C)cc(C)c1)C2.
What is the InChIKey of 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate?
The InChIKey is RMBQKRITHQNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-26-20(24)18-11-19-13-23(7-5-6-22(19)12-18)21(25)27-14-17-9-15(2)8-16(3)10-17/h8-12H,4-7,13-14H2,1-3H3.
What are the key properties of 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate?
2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate is sourced from PubChem (CID 160664243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).