(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H28N4O — CID 92748022

IUPAC(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C28H28N4O/c1-20-8-6-10-23(18-20)29-28(33)32-19-22-9-4-5-11-25(22)31-17-7-12-26(31)27(32)21-13-15-24(16-14-21)30(2)3/h4-18,27H,19H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyBRHKSBINHGFGCX-MHZLTWQESA-N
MW436.56 g/mol
LogP5.99
Rot. Bonds3

About (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748022) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748022
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C28H28N4O/c1-20-8-6-10-23(18-20)29-28(33)32-19-22-9-4-5-11-25(22)31-17-7-12-26(31)27(32)21-13-15-24(16-14-21)30(2)3/h4-18,27H,19H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyBRHKSBINHGFGCX-MHZLTWQESA-N
XLogP5.99
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)phenyl]-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337030
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
(4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748012
(4S)-4-[4-(dimethylamino)phenyl]-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747986
4-methyl-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790137
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748010
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(4-bromo-3-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748022) is (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is BRHKSBINHGFGCX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28N4O/c1-20-8-6-10-23(18-20)29-28(33)32-19-22-9-4-5-11-25(22)31-17-7-12-26(31)27(32)21-13-15-24(16-14-21)30(2)3/h4-18,27H,19H2,1-3H3,(H,29,33)/t27-/m0/s1.
What are the key properties of (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).