methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate

C17H21NO5 — CID 10615578

IUPACmethyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate
SMILESCOC(=O)CN1CCc2cc(C(=O)OC)cc3c2[C@@H]1CC[C@@H]3O
InChIInChI=1S/C17H21NO5/c1-22-15(20)9-18-6-5-10-7-11(17(21)23-2)8-12-14(19)4-3-13(18)16(10)12/h7-8,13-14,19H,3-6,9H2,1-2H3/t13-,14-/m0/s1
InChIKeyXLYJSNAXBARFMI-KBPBESRZSA-N
MW319.36 g/mol
LogP1.37
Rot. Bonds3

About methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate

methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate (PubChem CID 10615578) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate
PubChem CID10615578
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate
SMILESCOC(=O)CN1CCc2cc(C(=O)OC)cc3c2[C@@H]1CC[C@@H]3O
InChIInChI=1S/C17H21NO5/c1-22-15(20)9-18-6-5-10-7-11(17(21)23-2)8-12-14(19)4-3-13(18)16(10)12/h7-8,13-14,19H,3-6,9H2,1-2H3/t13-,14-/m0/s1
InChIKeyXLYJSNAXBARFMI-KBPBESRZSA-N
XLogP1.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate?
The IUPAC name of methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate (CID 10615578) is methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate.
What is the SMILES notation for methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate?
The canonical SMILES for methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate is COC(=O)CN1CCc2cc(C(=O)OC)cc3c2[C@@H]1CC[C@@H]3O.
What is the InChIKey of methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate?
The InChIKey is XLYJSNAXBARFMI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-15(20)9-18-6-5-10-7-11(17(21)23-2)8-12-14(19)4-3-13(18)16(10)12/h7-8,13-14,19H,3-6,9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate?
methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,9aS)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5-carboxylate is sourced from PubChem (CID 10615578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).