N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C30H31N3O — CID 46336869

IUPACN-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H31N3O/c1-21(2)24-14-16-25(17-15-24)29-28-9-6-18-32(28)27-8-5-4-7-26(27)20-33(29)30(34)31-19-23-12-10-22(3)11-13-23/h4-18,21,29H,19-20H2,1-3H3,(H,31,34)
InChIKeyADURCTHKQYLXID-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.72
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336869) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336869
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC NameN-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H31N3O/c1-21(2)24-14-16-25(17-15-24)29-28-9-6-18-32(28)27-8-5-4-7-26(27)20-33(29)30(34)31-19-23-12-10-22(3)11-13-23/h4-18,21,29H,19-20H2,1-3H3,(H,31,34)
InChIKeyADURCTHKQYLXID-UHFFFAOYSA-N
XLogP6.72
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748055
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187
(4S)-4-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748280
1-[4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 46378369
1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 92880279
N-(2,3-dimethylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939946
(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723938
4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790245
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4R)-4-(4-ethylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724092

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336869) is N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is ADURCTHKQYLXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-21(2)24-14-16-25(17-15-24)29-28-9-6-18-32(28)27-8-5-4-7-26(27)20-33(29)30(34)31-19-23-12-10-22(3)11-13-23/h4-18,21,29H,19-20H2,1-3H3,(H,31,34).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).