3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C23H32N2O7S — CID 10648404

IUPAC3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCC(=O)NS(=O)(=O)c3ccccc3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C23H32N2O7S/c1-3-32-22(27)20-14-18-13-16(9-11-17(18)15-25(20)23(28)31-2)10-12-21(26)24-33(29,30)19-7-5-4-6-8-19/h4-8,16-18,20H,3,9-15H2,1-2H3,(H,24,26)/t16-,17+,18-,20+/m1/s1
InChIKeyXKWQYQWGPXKQHE-RMJJICAUSA-N
MW480.58 g/mol
LogP2.71
Rot. Bonds7

About 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 10648404) has the molecular formula C23H32N2O7S and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID10648404
Molecular FormulaC23H32N2O7S
Molecular Weight480.58 g/mol
Exact Mass480.19
IUPAC Name3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCC(=O)NS(=O)(=O)c3ccccc3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C23H32N2O7S/c1-3-32-22(27)20-14-18-13-16(9-11-17(18)15-25(20)23(28)31-2)10-12-21(26)24-33(29,30)19-7-5-4-6-8-19/h4-8,16-18,20H,3,9-15H2,1-2H3,(H,24,26)/t16-,17+,18-,20+/m1/s1
InChIKeyXKWQYQWGPXKQHE-RMJJICAUSA-N
XLogP2.71
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 10648404) is 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCC(=O)NS(=O)(=O)c3ccccc3)CC[C@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is XKWQYQWGPXKQHE-RMJJICAUSA-N. The full InChI is InChI=1S/C23H32N2O7S/c1-3-32-22(27)20-14-18-13-16(9-11-17(18)15-25(20)23(28)31-2)10-12-21(26)24-33(29,30)19-7-5-4-6-8-19/h4-8,16-18,20H,3,9-15H2,1-2H3,(H,24,26)/t16-,17+,18-,20+/m1/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 480.58 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 10648404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).