3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C16H25N5O4S — CID 10714989

IUPAC3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CSc3nn[nH]n3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C16H25N5O4S/c1-3-25-14(22)13-7-12-6-10(9-26-15-17-19-20-18-15)4-5-11(12)8-21(13)16(23)24-2/h10-13H,3-9H2,1-2H3,(H,17,18,19,20)/t10-,11-,12+,13-/m0/s1
InChIKeyGXHXGVXXKZNKIZ-RVMXOQNASA-N
MW383.47 g/mol
LogP1.73
Rot. Bonds5

About 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 10714989) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-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,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID10714989
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CSc3nn[nH]n3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C16H25N5O4S/c1-3-25-14(22)13-7-12-6-10(9-26-15-17-19-20-18-15)4-5-11(12)8-21(13)16(23)24-2/h10-13H,3-9H2,1-2H3,(H,17,18,19,20)/t10-,11-,12+,13-/m0/s1
InChIKeyGXHXGVXXKZNKIZ-RVMXOQNASA-N
XLogP1.73
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10691133
3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 11779497
3-O-ethyl 2-O-methyl (3S,4aS,6S,8aR)-6-(2H-tetrazol-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10713997
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
3-O-ethyl 2-O-methyl (3S,4aR,8aS)-6-(2-cyanoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10567851
3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 21198505
3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22570629
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
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 20594304
3-O-ethyl 2-O-methyl 6-(1-cyanoprop-1-en-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 57242391
3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 67809008

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-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,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 10714989) is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-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,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-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,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-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](CSc3nn[nH]n3)CC[C@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is GXHXGVXXKZNKIZ-RVMXOQNASA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-3-25-14(22)13-7-12-6-10(9-26-15-17-19-20-18-15)4-5-11(12)8-21(13)16(23)24-2/h10-13H,3-9H2,1-2H3,(H,17,18,19,20)/t10-,11-,12+,13-/m0/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 383.47 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 10714989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).