ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate

C28H37NO4 — CID 142925051

About ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate

ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate (PubChem CID 142925051) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate
• PubChem CID: 142925051
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate
• SMILES: CC.COc1cc(CC(=O)Oc2ccc(C)cc2)ccc1C(=O)N1CCC2CCCC[C@H]2C1
• InChI: InChI=1S/C26H31NO4.C2H6/c1-18-7-10-22(11-8-18)31-25(28)16-19-9-12-23(24(15-19)30-2)26(29)27-14-13-20-5-3-4-6-21(20)17-27;1-2/h7-12,15,20-21H,3-6,13-14,16-17H2,1-2H3;1-2H3/t20?,21-;/m0./s1
• InChIKey: APAKRUQGCVMTGA-NPTNJNKCSA-N
• XLogP: 5.83
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate?

The IUPAC name of ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate (CID 142925051) is ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate.

What is the SMILES notation for ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate?

The canonical SMILES for ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate is CC.COc1cc(CC(=O)Oc2ccc(C)cc2)ccc1C(=O)N1CCC2CCCC[C@H]2C1.

What is the InChIKey of ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate?

The InChIKey is APAKRUQGCVMTGA-NPTNJNKCSA-N. The full InChI is InChI=1S/C26H31NO4.C2H6/c1-18-7-10-22(11-8-18)31-25(28)16-19-9-12-23(24(15-19)30-2)26(29)27-14-13-20-5-3-4-6-21(20)17-27;1-2/h7-12,15,20-21H,3-6,13-14,16-17H2,1-2H3;1-2H3/t20?,21-;/m0./s1.

What are the key properties of ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate?

ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate has a molecular weight of 451.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 142925051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).