3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride

C18H30ClNO5 — CID 74223059

IUPAC3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride
SMILESCCC(CC)COC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(=O)OC.Cl
InChIInChI=1S/C18H29NO5.ClH/c1-4-12(5-2)11-24-17(21)16-9-14-8-15(20)7-6-13(14)10-19(16)18(22)23-3;/h12-14,16H,4-11H2,1-3H3;1H/t13-,14+,16-;/m0./s1
InChIKeyBEWNMCNDPBVFIZ-VBOTXMRGSA-N
MW375.89 g/mol
LogP3.21
Rot. Bonds5

About 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride

3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride (PubChem CID 74223059) has the molecular formula C18H30ClNO5 and a molecular weight of 375.89 g/mol. Its IUPAC name is 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride
PubChem CID74223059
Molecular FormulaC18H30ClNO5
Molecular Weight375.89 g/mol
Exact Mass375.18
IUPAC Name3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride
SMILESCCC(CC)COC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(=O)OC.Cl
InChIInChI=1S/C18H29NO5.ClH/c1-4-12(5-2)11-24-17(21)16-9-14-8-15(20)7-6-13(14)10-19(16)18(22)23-3;/h12-14,16H,4-11H2,1-3H3;1H/t13-,14+,16-;/m0./s1
InChIKeyBEWNMCNDPBVFIZ-VBOTXMRGSA-N
XLogP3.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride?
The IUPAC name of 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride (CID 74223059) is 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride.
What is the SMILES notation for 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride?
The canonical SMILES for 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride is CCC(CC)COC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(=O)OC.Cl.
What is the InChIKey of 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride?
The InChIKey is BEWNMCNDPBVFIZ-VBOTXMRGSA-N. The full InChI is InChI=1S/C18H29NO5.ClH/c1-4-12(5-2)11-24-17(21)16-9-14-8-15(20)7-6-13(14)10-19(16)18(22)23-3;/h12-14,16H,4-11H2,1-3H3;1H/t13-,14+,16-;/m0./s1.
What are the key properties of 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride?
3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride has a molecular weight of 375.89 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 74223059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).