ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate

C20H35NO2 — CID 166923928

IUPACethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate
SMILESC=C(C)CC[C@@]1(C)CCC2CN[C@](C)(C(=O)OCC)CC2(C)C1
InChIInChI=1S/C20H35NO2/c1-7-23-17(22)20(6)14-19(5)13-18(4,10-8-15(2)3)11-9-16(19)12-21-20/h16,21H,2,7-14H2,1,3-6H3/t16?,18-,19?,20-/m0/s1
InChIKeyXANLMWZKFAYESR-YSNUMNBNSA-N
MW321.51 g/mol
LogP4.47
Rot. Bonds5

About ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate

ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate (PubChem CID 166923928) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate
PubChem CID166923928
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Nameethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate
SMILESC=C(C)CC[C@@]1(C)CCC2CN[C@](C)(C(=O)OCC)CC2(C)C1
InChIInChI=1S/C20H35NO2/c1-7-23-17(22)20(6)14-19(5)13-18(4,10-8-15(2)3)11-9-16(19)12-21-20/h16,21H,2,7-14H2,1,3-6H3/t16?,18-,19?,20-/m0/s1
InChIKeyXANLMWZKFAYESR-YSNUMNBNSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
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 ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate (CID 166923928) is ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate is C=C(C)CC[C@@]1(C)CCC2CN[C@](C)(C(=O)OCC)CC2(C)C1.
What is the InChIKey of ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XANLMWZKFAYESR-YSNUMNBNSA-N. The full InChI is InChI=1S/C20H35NO2/c1-7-23-17(22)20(6)14-19(5)13-18(4,10-8-15(2)3)11-9-16(19)12-21-20/h16,21H,2,7-14H2,1,3-6H3/t16?,18-,19?,20-/m0/s1.
What are the key properties of ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate?
ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 321.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R)-3,4a,6-trimethyl-6-(3-methylbut-3-enyl)-2,4,5,7,8,8a-hexahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166923928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).