ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten

C29H48N10O6W — CID 168971353

IUPACethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten
SMILESCC.O=C(O)C1CC2CC(CCc3nn[nH]n3)CCC2CN1.O=C(O)C1CC2CC(CCc3nn[nH]n3)CCC2CN1C(=O)O.[W]
InChIInChI=1S/C14H21N5O4.C13H21N5O2.C2H6.W/c20-13(21)11-6-10-5-8(2-4-12-15-17-18-16-12)1-3-9(10)7-19(11)14(22)23;19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;1-2;/h8-11H,1-7H2,(H,20,21)(H,22,23)(H,15,16,17,18);8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1-2H3;
InChIKeyQWLJCVCURVEQLR-UHFFFAOYSA-N
MW816.61 g/mol
LogP2.64
Rot. Bonds8

About ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten

ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten (PubChem CID 168971353) has the molecular formula C29H48N10O6W and a molecular weight of 816.61 g/mol. Its IUPAC name is ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten.

Molecular Properties

Compound Nameethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten
PubChem CID168971353
Molecular FormulaC29H48N10O6W
Molecular Weight816.61 g/mol
Exact Mass816.33
IUPAC Nameethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten
SMILESCC.O=C(O)C1CC2CC(CCc3nn[nH]n3)CCC2CN1.O=C(O)C1CC2CC(CCc3nn[nH]n3)CCC2CN1C(=O)O.[W]
InChIInChI=1S/C14H21N5O4.C13H21N5O2.C2H6.W/c20-13(21)11-6-10-5-8(2-4-12-15-17-18-16-12)1-3-9(10)7-19(11)14(22)23;19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;1-2;/h8-11H,1-7H2,(H,20,21)(H,22,23)(H,15,16,17,18);8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1-2H3;
InChIKeyQWLJCVCURVEQLR-UHFFFAOYSA-N
XLogP2.64
TPSA236.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.61
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten?
The IUPAC name of ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten (CID 168971353) is ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten.
What is the SMILES notation for ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten?
The canonical SMILES for ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten is CC.O=C(O)C1CC2CC(CCc3nn[nH]n3)CCC2CN1.O=C(O)C1CC2CC(CCc3nn[nH]n3)CCC2CN1C(=O)O.[W].
What is the InChIKey of ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten?
The InChIKey is QWLJCVCURVEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4.C13H21N5O2.C2H6.W/c20-13(21)11-6-10-5-8(2-4-12-15-17-18-16-12)1-3-9(10)7-19(11)14(22)23;19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;1-2;/h8-11H,1-7H2,(H,20,21)(H,22,23)(H,15,16,17,18);8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1-2H3;.
What are the key properties of ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten?
ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten has a molecular weight of 816.61 g/mol, XLogP of 2.64, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten is sourced from PubChem (CID 168971353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).