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

C15H22N2O — CID 5249961

IUPAC3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2
InChIInChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3
InChIKeyPVZMYDPRVUCJKV-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.19
Rot. Bonds1

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

3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (PubChem CID 5249961) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.

Molecular Properties

Compound Name3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
PubChem CID5249961
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2
InChIInChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3
InChIKeyPVZMYDPRVUCJKV-UHFFFAOYSA-N
XLogP2.19
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The IUPAC name of 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (CID 5249961) is 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.
What is the SMILES notation for 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The canonical SMILES for 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is CCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2.
What is the InChIKey of 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The InChIKey is PVZMYDPRVUCJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one has a molecular weight of 246.35 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is sourced from PubChem (CID 5249961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).