(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C14H23N5O2 — CID 10565666

IUPAC(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(Cc1nn[nH]n1)[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C14H23N5O2/c1-8(4-13-16-18-19-17-13)9-2-3-10-7-15-12(14(20)21)6-11(10)5-9/h8-12,15H,2-7H2,1H3,(H,20,21)(H,16,17,18,19)/t8?,9-,10-,11+,12-/m0/s1
InChIKeyNBTRGAQBARHCIC-YNNRYLGISA-N
MW293.37 g/mol
LogP0.86
Rot. Bonds4

About (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 10565666) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID10565666
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(Cc1nn[nH]n1)[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C14H23N5O2/c1-8(4-13-16-18-19-17-13)9-2-3-10-7-15-12(14(20)21)6-11(10)5-9/h8-12,15H,2-7H2,1H3,(H,20,21)(H,16,17,18,19)/t8?,9-,10-,11+,12-/m0/s1
InChIKeyNBTRGAQBARHCIC-YNNRYLGISA-N
XLogP0.86
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Tezampanel
CID 127894
(3S,4aR,6S,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 9837860
(3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10084218
Decahydro-6-(2H-tetrazol-5-ylmethyl)-3-isoquinolinecarboxylic acid
CID 14877981
(6S)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 118718096
6-(2-(1H-Tetrazol-5-yl)ethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 9925665
6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 19865460
(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10613670
(2R,4S)-4-[2-(2H-tetrazol-5-yl)ethyl]piperidine-2-carboxylic acid
CID 15719006
(2R,4S)-4-[3-(2H-tetrazol-5-yl)propyl]piperidine-2-carboxylic acid
CID 15719007
(2S,4R)-4-[2-(2H-tetrazol-5-yl)ethyl]piperidine-2-carboxylic acid
CID 44384568
(2S,4R)-4-[3-(2H-tetrazol-5-yl)propyl]piperidine-2-carboxylic acid
CID 44386349

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 10565666) is (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CC(Cc1nn[nH]n1)[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is NBTRGAQBARHCIC-YNNRYLGISA-N. The full InChI is InChI=1S/C14H23N5O2/c1-8(4-13-16-18-19-17-13)9-2-3-10-7-15-12(14(20)21)6-11(10)5-9/h8-12,15H,2-7H2,1H3,(H,20,21)(H,16,17,18,19)/t8?,9-,10-,11+,12-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10565666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).