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

C15H27ClN2O3 — CID 11954264

IUPAC(4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride
SMILESCCc1c(C)[nH]c2c1C(=O)[C@@H]1CN(C)CC[C@H]1C2.Cl.O.O
InChIInChI=1S/C15H22N2O.ClH.2H2O/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;2*1H2/t10-,12+;;;/m0.../s1
InChIKeyGEAXXUIYNZBBLU-ZTALITPHSA-N
MW318.85 g/mol
LogP0.96
Rot. Bonds1

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

(4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride (PubChem CID 11954264) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride
PubChem CID11954264
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Name(4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride
SMILESCCc1c(C)[nH]c2c1C(=O)[C@@H]1CN(C)CC[C@H]1C2.Cl.O.O
InChIInChI=1S/C15H22N2O.ClH.2H2O/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;2*1H2/t10-,12+;;;/m0.../s1
InChIKeyGEAXXUIYNZBBLU-ZTALITPHSA-N
XLogP0.96
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride?
The IUPAC name of (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride (CID 11954264) is (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride.
What is the SMILES notation for (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride?
The canonical SMILES for (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride is CCc1c(C)[nH]c2c1C(=O)[C@@H]1CN(C)CC[C@H]1C2.Cl.O.O.
What is the InChIKey of (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride?
The InChIKey is GEAXXUIYNZBBLU-ZTALITPHSA-N. The full InChI is InChI=1S/C15H22N2O.ClH.2H2O/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;2*1H2/t10-,12+;;;/m0.../s1.
What are the key properties of (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride?
(4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one;dihydrate;hydrochloride is sourced from PubChem (CID 11954264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).