methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate

C21H29NO4Si — CID 67712298

IUPACmethyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C(O[Si](C)(C)C)CC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H29NO4Si/c1-25-21(24)19-13-16-12-17(26-27(2,3)4)10-11-18(16)20(23)22(19)14-15-8-6-5-7-9-15/h5-9,12,16,18-19H,10-11,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyHDTNLLPNIDMRHY-QRQLOZEOSA-N
MW387.55 g/mol
LogP3.72
Rot. Bonds5

About methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate

methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate (PubChem CID 67712298) has the molecular formula C21H29NO4Si and a molecular weight of 387.55 g/mol. Its IUPAC name is methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate
PubChem CID67712298
Molecular FormulaC21H29NO4Si
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Namemethyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C(O[Si](C)(C)C)CC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H29NO4Si/c1-25-21(24)19-13-16-12-17(26-27(2,3)4)10-11-18(16)20(23)22(19)14-15-8-6-5-7-9-15/h5-9,12,16,18-19H,10-11,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyHDTNLLPNIDMRHY-QRQLOZEOSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate (CID 67712298) is methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate is COC(=O)[C@@H]1C[C@H]2C=C(O[Si](C)(C)C)CC[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate?
The InChIKey is HDTNLLPNIDMRHY-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H29NO4Si/c1-25-21(24)19-13-16-12-17(26-27(2,3)4)10-11-18(16)20(23)22(19)14-15-8-6-5-7-9-15/h5-9,12,16,18-19H,10-11,13-14H2,1-4H3/t16-,18-,19+/m1/s1.
What are the key properties of methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate?
methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 67712298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).