ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate

C25H27NO4 — CID 18391443

IUPACethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESCCOC(=O)C1CC(=O)C[C@]2(c3ccccc3)CCN(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C25H27NO4/c1-2-30-24(29)21-15-20(27)16-25(19-11-7-4-8-12-19)13-14-26(23(28)22(21)25)17-18-9-5-3-6-10-18/h3-12,21-22H,2,13-17H2,1H3/t21?,22-,25-/m0/s1
InChIKeyXQEHNHAFMKLESZ-IJYFBAFXSA-N
MW405.49 g/mol
LogP3.52
Rot. Bonds5

About ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate

ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 18391443) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID18391443
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nameethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESCCOC(=O)C1CC(=O)C[C@]2(c3ccccc3)CCN(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C25H27NO4/c1-2-30-24(29)21-15-20(27)16-25(19-11-7-4-8-12-19)13-14-26(23(28)22(21)25)17-18-9-5-3-6-10-18/h3-12,21-22H,2,13-17H2,1H3/t21?,22-,25-/m0/s1
InChIKeyXQEHNHAFMKLESZ-IJYFBAFXSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 18391443) is ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate is CCOC(=O)C1CC(=O)C[C@]2(c3ccccc3)CCN(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is XQEHNHAFMKLESZ-IJYFBAFXSA-N. The full InChI is InChI=1S/C25H27NO4/c1-2-30-24(29)21-15-20(27)16-25(19-11-7-4-8-12-19)13-14-26(23(28)22(21)25)17-18-9-5-3-6-10-18/h3-12,21-22H,2,13-17H2,1H3/t21?,22-,25-/m0/s1.
What are the key properties of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate?
ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 18391443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).