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

C15H23ClN2O — CID 3058849

IUPAC(4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride
SMILESCCc1c(C)[nH]c2c1C(=O)[C@H]1CN(C)CC[C@@H]1C2.Cl
InChIInChI=1S/C15H22N2O.ClH/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;1H/t10-,12+;/m1./s1
InChIKeySFILABVANJHLDH-IYJPBCIQSA-N
MW282.81 g/mol
LogP2.61
Rot. Bonds1

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

(4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride (PubChem CID 3058849) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride.

Molecular Properties

Compound Name(4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride
PubChem CID3058849
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name(4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride
SMILESCCc1c(C)[nH]c2c1C(=O)[C@H]1CN(C)CC[C@@H]1C2.Cl
InChIInChI=1S/C15H22N2O.ClH/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;1H/t10-,12+;/m1./s1
InChIKeySFILABVANJHLDH-IYJPBCIQSA-N
XLogP2.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride?
The IUPAC name of (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride (CID 3058849) is (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride.
What is the SMILES notation for (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride?
The canonical SMILES for (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride is CCc1c(C)[nH]c2c1C(=O)[C@H]1CN(C)CC[C@@H]1C2.Cl.
What is the InChIKey of (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride?
The InChIKey is SFILABVANJHLDH-IYJPBCIQSA-N. The full InChI is InChI=1S/C15H22N2O.ClH/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;1H/t10-,12+;/m1./s1.
What are the key properties of (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride?
(4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride has a molecular weight of 282.81 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;hydrochloride is sourced from PubChem (CID 3058849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).