(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C26H31N3O2 — CID 92747343

IUPAC(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-4-31-22-13-11-20(12-14-22)25-24-10-7-17-28(24)23-9-6-5-8-21(23)18-29(25)26(30)27-16-15-19(2)3/h5-14,17,19,25H,4,15-16,18H2,1-3H3,(H,27,30)/t25-/m1/s1
InChIKeyHZCQSMLJTASNKM-RUZDIDTESA-N
MW417.55 g/mol
LogP5.54
Rot. Bonds6

About (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747343) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747343
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-4-31-22-13-11-20(12-14-22)25-24-10-7-17-28(24)23-9-6-5-8-21(23)18-29(25)26(30)27-16-15-19(2)3/h5-14,17,19,25H,4,15-16,18H2,1-3H3,(H,27,30)/t25-/m1/s1
InChIKeyHZCQSMLJTASNKM-RUZDIDTESA-N
XLogP5.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide 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

N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287
4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790245
(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747748
(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748546
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790308
(4R)-4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747277
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336768
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336763
N-(3,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790159
(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747242

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747343) is (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCOc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCCC(C)C)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is HZCQSMLJTASNKM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31N3O2/c1-4-31-22-13-11-20(12-14-22)25-24-10-7-17-28(24)23-9-6-5-8-21(23)18-29(25)26(30)27-16-15-19(2)3/h5-14,17,19,25H,4,15-16,18H2,1-3H3,(H,27,30)/t25-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).