3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

C20H16N2O — CID 3301931

IUPAC3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESN#CC1CC(C(=O)c2ccccc2)N2C=Cc3ccccc3C12
InChIInChI=1S/C20H16N2O/c21-13-16-12-18(20(23)15-7-2-1-3-8-15)22-11-10-14-6-4-5-9-17(14)19(16)22/h1-11,16,18-19H,12H2
InChIKeySQQCPUXEABHILA-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.81
Rot. Bonds2

About 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (PubChem CID 3301931) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
PubChem CID3301931
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESN#CC1CC(C(=O)c2ccccc2)N2C=Cc3ccccc3C12
InChIInChI=1S/C20H16N2O/c21-13-16-12-18(20(23)15-7-2-1-3-8-15)22-11-10-14-6-4-5-9-17(14)19(16)22/h1-11,16,18-19H,12H2
InChIKeySQQCPUXEABHILA-UHFFFAOYSA-N
XLogP3.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (CID 3301931) is 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is N#CC1CC(C(=O)c2ccccc2)N2C=Cc3ccccc3C12.
What is the InChIKey of 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The InChIKey is SQQCPUXEABHILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c21-13-16-12-18(20(23)15-7-2-1-3-8-15)22-11-10-14-6-4-5-9-17(14)19(16)22/h1-11,16,18-19H,12H2.
What are the key properties of 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 3301931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).