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

C11H17N5O2 — CID 10538709

IUPAC(3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@H](c3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C11H17N5O2/c17-11(18)9-4-8-3-6(10-13-15-16-14-10)1-2-7(8)5-12-9/h6-9,12H,1-5H2,(H,17,18)(H,13,14,15,16)/t6-,7+,8-,9+/m1/s1
InChIKeyQXKNEWDFWPDNQH-XAVMHZPKSA-N
MW251.29 g/mol
LogP0.15
Rot. Bonds2

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

(3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 10538709) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID10538709
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name(3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@H](c3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C11H17N5O2/c17-11(18)9-4-8-3-6(10-13-15-16-14-10)1-2-7(8)5-12-9/h6-9,12H,1-5H2,(H,17,18)(H,13,14,15,16)/t6-,7+,8-,9+/m1/s1
InChIKeyQXKNEWDFWPDNQH-XAVMHZPKSA-N
XLogP0.15
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 10538709) is (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2C[C@H](c3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is QXKNEWDFWPDNQH-XAVMHZPKSA-N. The full InChI is InChI=1S/C11H17N5O2/c17-11(18)9-4-8-3-6(10-13-15-16-14-10)1-2-7(8)5-12-9/h6-9,12H,1-5H2,(H,17,18)(H,13,14,15,16)/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10538709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).