ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate

C15H22N2O3 — CID 11055005

IUPACethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@]12CCC(=O)[C@](C)(C#N)[C@@H]1C[C@H](C)NC2
InChIInChI=1S/C15H22N2O3/c1-4-20-13(19)15-6-5-12(18)14(3,8-16)11(15)7-10(2)17-9-15/h10-11,17H,4-7,9H2,1-3H3/t10-,11-,14+,15-/m0/s1
InChIKeyQMTUCSHVFOXNHK-AZHAFVHUSA-N
MW278.35 g/mol
LogP1.43
Rot. Bonds2

About ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate

ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate (PubChem CID 11055005) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate
PubChem CID11055005
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@]12CCC(=O)[C@](C)(C#N)[C@@H]1C[C@H](C)NC2
InChIInChI=1S/C15H22N2O3/c1-4-20-13(19)15-6-5-12(18)14(3,8-16)11(15)7-10(2)17-9-15/h10-11,17H,4-7,9H2,1-3H3/t10-,11-,14+,15-/m0/s1
InChIKeyQMTUCSHVFOXNHK-AZHAFVHUSA-N
XLogP1.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate?
The IUPAC name of ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate (CID 11055005) is ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate is CCOC(=O)[C@]12CCC(=O)[C@](C)(C#N)[C@@H]1C[C@H](C)NC2.
What is the InChIKey of ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate?
The InChIKey is QMTUCSHVFOXNHK-AZHAFVHUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-20-13(19)15-6-5-12(18)14(3,8-16)11(15)7-10(2)17-9-15/h10-11,17H,4-7,9H2,1-3H3/t10-,11-,14+,15-/m0/s1.
What are the key properties of ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate?
ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS,5S,8aR)-5-cyano-3,5-dimethyl-6-oxo-2,3,4,4a,7,8-hexahydro-1H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 11055005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).