ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate

C24H25N3O3 — CID 50790029

IUPACethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2-n2cccc2C1c1cccc(C)c1
InChIInChI=1S/C24H25N3O3/c1-3-30-22(28)15-25-24(29)27-16-19-9-4-5-11-20(19)26-13-7-12-21(26)23(27)18-10-6-8-17(2)14-18/h4-14,23H,3,15-16H2,1-2H3,(H,25,29)
InChIKeyPPEYSFHHMXPGNA-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate

ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate (PubChem CID 50790029) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
PubChem CID50790029
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nameethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2-n2cccc2C1c1cccc(C)c1
InChIInChI=1S/C24H25N3O3/c1-3-30-22(28)15-25-24(29)27-16-19-9-4-5-11-20(19)26-13-7-12-21(26)23(27)18-10-6-8-17(2)14-18/h4-14,23H,3,15-16H2,1-2H3,(H,25,29)
InChIKeyPPEYSFHHMXPGNA-UHFFFAOYSA-N
XLogP3.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate with MolForge

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Related Compounds

(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748537
ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 92747143
(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748546
N-(furan-2-ylmethyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337268
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
(4R)-N-(4-bromo-3-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748517
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate (CID 50790029) is ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2-n2cccc2C1c1cccc(C)c1.
What is the InChIKey of ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The InChIKey is PPEYSFHHMXPGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-30-22(28)15-25-24(29)27-16-19-9-4-5-11-20(19)26-13-7-12-21(26)23(27)18-10-6-8-17(2)14-18/h4-14,23H,3,15-16H2,1-2H3,(H,25,29).
What are the key properties of ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate has a molecular weight of 403.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate is sourced from PubChem (CID 50790029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).