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

C25H27NO4 — CID 15811877

IUPACethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@]12CCC(=O)C[C@@]1(c1ccccc1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H27NO4/c1-2-30-23(29)25-14-13-21(27)17-24(25,20-11-7-4-8-12-20)15-16-26(22(25)28)18-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3/t24-,25-/m1/s1
InChIKeyLYQQWBAUNFCXJV-JWQCQUIFSA-N
MW405.49 g/mol
LogP3.66
Rot. Bonds5

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

ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 15811877) 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-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
PubChem CID15811877
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nameethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@]12CCC(=O)C[C@@]1(c1ccccc1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H27NO4/c1-2-30-23(29)25-14-13-21(27)17-24(25,20-11-7-4-8-12-20)15-16-26(22(25)28)18-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3/t24-,25-/m1/s1
InChIKeyLYQQWBAUNFCXJV-JWQCQUIFSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 15811877) is ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate is CCOC(=O)[C@]12CCC(=O)C[C@@]1(c1ccccc1)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is LYQQWBAUNFCXJV-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H27NO4/c1-2-30-23(29)25-14-13-21(27)17-24(25,20-11-7-4-8-12-20)15-16-26(22(25)28)18-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3/t24-,25-/m1/s1.
What are the key properties of ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.66, 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-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 15811877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).