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

C18H25ClN6O3 — CID 72544188

IUPAC(3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1-c1nn[nH]n1.Cl
InChIInChI=1S/C18H24N6O3.ClH/c1-27-15-4-2-3-13(16(15)17-21-23-24-22-17)20-12-6-5-10-9-19-14(18(25)26)8-11(10)7-12;/h2-4,10-12,14,19-20H,5-9H2,1H3,(H,25,26)(H,21,22,23,24);1H/t10-,11+,12-,14-;/m0./s1
InChIKeyFPSYHAVGHCZOKI-CBZOTKRNSA-N
MW408.89 g/mol
LogP1.94
Rot. Bonds5

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

(3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 72544188) has the molecular formula C18H25ClN6O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID72544188
Molecular FormulaC18H25ClN6O3
Molecular Weight408.89 g/mol
Exact Mass408.17
IUPAC Name(3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1-c1nn[nH]n1.Cl
InChIInChI=1S/C18H24N6O3.ClH/c1-27-15-4-2-3-13(16(15)17-21-23-24-22-17)20-12-6-5-10-9-19-14(18(25)26)8-11(10)7-12;/h2-4,10-12,14,19-20H,5-9H2,1H3,(H,25,26)(H,21,22,23,24);1H/t10-,11+,12-,14-;/m0./s1
InChIKeyFPSYHAVGHCZOKI-CBZOTKRNSA-N
XLogP1.94
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 72544188) is (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is COc1cccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1-c1nn[nH]n1.Cl.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is FPSYHAVGHCZOKI-CBZOTKRNSA-N. The full InChI is InChI=1S/C18H24N6O3.ClH/c1-27-15-4-2-3-13(16(15)17-21-23-24-22-17)20-12-6-5-10-9-19-14(18(25)26)8-11(10)7-12;/h2-4,10-12,14,19-20H,5-9H2,1H3,(H,25,26)(H,21,22,23,24);1H/t10-,11+,12-,14-;/m0./s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
(3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[3-methoxy-2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 72544188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).