3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide

C29H27N3O — CID 3637962

IUPAC3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide
SMILESCc1ccc(C2C(Cc3ccccc3)N3C=Cc4ccccc4C3C2(C#N)C(N)=O)c(C)c1
InChIInChI=1S/C29H27N3O/c1-19-12-13-23(20(2)16-19)26-25(17-21-8-4-3-5-9-21)32-15-14-22-10-6-7-11-24(22)27(32)29(26,18-30)28(31)33/h3-16,25-27H,17H2,1-2H3,(H2,31,33)
InChIKeyFVNDPQVCVJFAHY-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.03
Rot. Bonds4

About 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide

3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide (PubChem CID 3637962) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide
PubChem CID3637962
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide
SMILESCc1ccc(C2C(Cc3ccccc3)N3C=Cc4ccccc4C3C2(C#N)C(N)=O)c(C)c1
InChIInChI=1S/C29H27N3O/c1-19-12-13-23(20(2)16-19)26-25(17-21-8-4-3-5-9-21)32-15-14-22-10-6-7-11-24(22)27(32)29(26,18-30)28(31)33/h3-16,25-27H,17H2,1-2H3,(H2,31,33)
InChIKeyFVNDPQVCVJFAHY-UHFFFAOYSA-N
XLogP5.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide?
The IUPAC name of 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide (CID 3637962) is 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide.
What is the SMILES notation for 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide?
The canonical SMILES for 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide is Cc1ccc(C2C(Cc3ccccc3)N3C=Cc4ccccc4C3C2(C#N)C(N)=O)c(C)c1.
What is the InChIKey of 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide?
The InChIKey is FVNDPQVCVJFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-19-12-13-23(20(2)16-19)26-25(17-21-8-4-3-5-9-21)32-15-14-22-10-6-7-11-24(22)27(32)29(26,18-30)28(31)33/h3-16,25-27H,17H2,1-2H3,(H2,31,33).
What are the key properties of 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide?
3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-cyano-2-(2,4-dimethylphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxamide is sourced from PubChem (CID 3637962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).