6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C18H28N6O4S — CID 20759058

IUPAC6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCSc1nnn(C2CC(C(=O)O)N(CC3CCC4CNC(C(=O)O)CC4C3)C2)n1
InChIInChI=1S/C18H28N6O4S/c1-29-18-20-22-24(21-18)13-6-15(17(27)28)23(9-13)8-10-2-3-11-7-19-14(16(25)26)5-12(11)4-10/h10-15,19H,2-9H2,1H3,(H,25,26)(H,27,28)
InChIKeyYYHHYIWNFXBROY-UHFFFAOYSA-N
MW424.53 g/mol
LogP0.57
Rot. Bonds6

About 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 20759058) has the molecular formula C18H28N6O4S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID20759058
Molecular FormulaC18H28N6O4S
Molecular Weight424.53 g/mol
Exact Mass424.19
IUPAC Name6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCSc1nnn(C2CC(C(=O)O)N(CC3CCC4CNC(C(=O)O)CC4C3)C2)n1
InChIInChI=1S/C18H28N6O4S/c1-29-18-20-22-24(21-18)13-6-15(17(27)28)23(9-13)8-10-2-3-11-7-19-14(16(25)26)5-12(11)4-10/h10-15,19H,2-9H2,1H3,(H,25,26)(H,27,28)
InChIKeyYYHHYIWNFXBROY-UHFFFAOYSA-N
XLogP0.57
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-[[2-carboxy-4-(5-phenyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570650
ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 59985549
6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570647
(3S,4aR,6S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 162548477
(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59985556
(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59985553
(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59047130
1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid
CID 20594316
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
(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 142152174
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 68766849
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 20759058) is 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CSc1nnn(C2CC(C(=O)O)N(CC3CCC4CNC(C(=O)O)CC4C3)C2)n1.
What is the InChIKey of 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is YYHHYIWNFXBROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4S/c1-29-18-20-22-24(21-18)13-6-15(17(27)28)23(9-13)8-10-2-3-11-7-19-14(16(25)26)5-12(11)4-10/h10-15,19H,2-9H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 424.53 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 20759058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).