2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one

C20H24N2O — CID 15572958

IUPAC2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCc1c(Cc2ccccc2)[nH]c2c1C(=O)C1CN(C)CCC1C2
InChIInChI=1S/C20H24N2O/c1-13-17(10-14-6-4-3-5-7-14)21-18-11-15-8-9-22(2)12-16(15)20(23)19(13)18/h3-7,15-16,21H,8-12H2,1-2H3
InChIKeyXMNJPODFXWRSRX-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.22
Rot. Bonds2

About 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one

2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (PubChem CID 15572958) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.

Molecular Properties

Compound Name2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
PubChem CID15572958
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCc1c(Cc2ccccc2)[nH]c2c1C(=O)C1CN(C)CCC1C2
InChIInChI=1S/C20H24N2O/c1-13-17(10-14-6-4-3-5-7-14)21-18-11-15-8-9-22(2)12-16(15)20(23)19(13)18/h3-7,15-16,21H,8-12H2,1-2H3
InChIKeyXMNJPODFXWRSRX-UHFFFAOYSA-N
XLogP3.22
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The IUPAC name of 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (CID 15572958) is 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.
What is the SMILES notation for 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The canonical SMILES for 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is Cc1c(Cc2ccccc2)[nH]c2c1C(=O)C1CN(C)CCC1C2.
What is the InChIKey of 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The InChIKey is XMNJPODFXWRSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-13-17(10-14-6-4-3-5-7-14)21-18-11-15-8-9-22(2)12-16(15)20(23)19(13)18/h3-7,15-16,21H,8-12H2,1-2H3.
What are the key properties of 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one has a molecular weight of 308.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is sourced from PubChem (CID 15572958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).