(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione

C16H19NO2 — CID 22807512

IUPAC(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
SMILESCN1C(=O)C[C@@]2(c3ccccc3)CCCC[C@H]2C1=O
InChIInChI=1S/C16H19NO2/c1-17-14(18)11-16(12-7-3-2-4-8-12)10-6-5-9-13(16)15(17)19/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,16+/m0/s1
InChIKeyAYKOCNRDYSODOJ-XJKSGUPXSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds1

About (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione

(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione (PubChem CID 22807512) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
PubChem CID22807512
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
SMILESCN1C(=O)C[C@@]2(c3ccccc3)CCCC[C@H]2C1=O
InChIInChI=1S/C16H19NO2/c1-17-14(18)11-16(12-7-3-2-4-8-12)10-6-5-9-13(16)15(17)19/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,16+/m0/s1
InChIKeyAYKOCNRDYSODOJ-XJKSGUPXSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
The IUPAC name of (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione (CID 22807512) is (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione.
What is the SMILES notation for (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
The canonical SMILES for (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione is CN1C(=O)C[C@@]2(c3ccccc3)CCCC[C@H]2C1=O.
What is the InChIKey of (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
The InChIKey is AYKOCNRDYSODOJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H19NO2/c1-17-14(18)11-16(12-7-3-2-4-8-12)10-6-5-9-13(16)15(17)19/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,16+/m0/s1.
What are the key properties of (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione has a molecular weight of 257.33 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione is sourced from PubChem (CID 22807512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).