cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

C22H33NO3 — CID 45254339

IUPACcyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C22H33NO3/c24-21-20-16(14-15-23(21)17-9-3-1-4-10-17)8-7-13-19(20)22(25)26-18-11-5-2-6-12-18/h7-8,16-20H,1-6,9-15H2/t16-,19-,20+/m0/s1
InChIKeyWVKPBNSOIUTLDZ-FFZOFVMBSA-N
MW359.51 g/mol
LogP4.24
Rot. Bonds3

About cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 45254339) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID45254339
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namecyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C22H33NO3/c24-21-20-16(14-15-23(21)17-9-3-1-4-10-17)8-7-13-19(20)22(25)26-18-11-5-2-6-12-18/h7-8,16-20H,1-6,9-15H2/t16-,19-,20+/m0/s1
InChIKeyWVKPBNSOIUTLDZ-FFZOFVMBSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 45254339) is cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is O=C(OC1CCCCC1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12.
What is the InChIKey of cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is WVKPBNSOIUTLDZ-FFZOFVMBSA-N. The full InChI is InChI=1S/C22H33NO3/c24-21-20-16(14-15-23(21)17-9-3-1-4-10-17)8-7-13-19(20)22(25)26-18-11-5-2-6-12-18/h7-8,16-20H,1-6,9-15H2/t16-,19-,20+/m0/s1.
What are the key properties of cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 45254339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).