(4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one

C9H13NO — CID 67816658

IUPAC(4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one
SMILESO=C1NCC[C@H]2CCC=C[C@H]12
InChIInChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h2,4,7-8H,1,3,5-6H2,(H,10,11)/t7-,8+/m1/s1
InChIKeyPEJUBXNIEZFASY-SFYZADRCSA-N
MW151.21 g/mol
LogP1.09
Rot. Bonds

About (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one

(4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one (PubChem CID 67816658) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one
PubChem CID67816658
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one
SMILESO=C1NCC[C@H]2CCC=C[C@H]12
InChIInChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h2,4,7-8H,1,3,5-6H2,(H,10,11)/t7-,8+/m1/s1
InChIKeyPEJUBXNIEZFASY-SFYZADRCSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one?
The IUPAC name of (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one (CID 67816658) is (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one.
What is the SMILES notation for (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one?
The canonical SMILES for (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one is O=C1NCC[C@H]2CCC=C[C@H]12.
What is the InChIKey of (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one?
The InChIKey is PEJUBXNIEZFASY-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h2,4,7-8H,1,3,5-6H2,(H,10,11)/t7-,8+/m1/s1.
What are the key properties of (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one?
(4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3,4,4a,5,6,8a-hexahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 67816658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).