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

C23H30N6O4 — CID 22570650

IUPAC6-[[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
SMILESO=C(O)C1CC2CC(CN3CC(n4nnc(-c5ccccc5)n4)CC3C(=O)O)CCC2CN1
InChIInChI=1S/C23H30N6O4/c30-22(31)19-9-17-8-14(6-7-16(17)11-24-19)12-28-13-18(10-20(28)23(32)33)29-26-21(25-27-29)15-4-2-1-3-5-15/h1-5,14,16-20,24H,6-13H2,(H,30,31)(H,32,33)
InChIKeyXDJFZPYOEZEIGR-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.52
Rot. Bonds6

About 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

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 (PubChem CID 22570650) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID22570650
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name6-[[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
SMILESO=C(O)C1CC2CC(CN3CC(n4nnc(-c5ccccc5)n4)CC3C(=O)O)CCC2CN1
InChIInChI=1S/C23H30N6O4/c30-22(31)19-9-17-8-14(6-7-16(17)11-24-19)12-28-13-18(10-20(28)23(32)33)29-26-21(25-27-29)15-4-2-1-3-5-15/h1-5,14,16-20,24H,6-13H2,(H,30,31)(H,32,33)
InChIKeyXDJFZPYOEZEIGR-UHFFFAOYSA-N
XLogP1.52
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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
5-(5-thiophen-2-yltetrazol-2-yl)piperidine-2-carboxylic acid
CID 11437425
2-[4-[4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 66915931
(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
[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
CID 67588360
(6S)-6-[[(4-fluorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 142812312
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
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 56816775
(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride
CID 70010456
2-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltetrazol-2-yl)cyclohexyl]acetamide
CID 175641641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1CC2CC(CN3CC(n4nnc(-c5ccccc5)n4)CC3C(=O)O)CCC2CN1.
What is the InChIKey of 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?
The InChIKey is XDJFZPYOEZEIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c30-22(31)19-9-17-8-14(6-7-16(17)11-24-19)12-28-13-18(10-20(28)23(32)33)29-26-21(25-27-29)15-4-2-1-3-5-15/h1-5,14,16-20,24H,6-13H2,(H,30,31)(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 454.53 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22570650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).