6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride

C24H28ClN5O4 — CID 68625841

IUPAC6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1-c1ccc(-c2nn[nH]n2)c(OC2CCC3CNC(C(=O)O)CC3C2)c1.Cl
InChIInChI=1S/C24H27N5O4.ClH/c1-32-21-5-3-2-4-18(21)14-7-9-19(23-26-28-29-27-23)22(12-14)33-17-8-6-15-13-25-20(24(30)31)11-16(15)10-17;/h2-5,7,9,12,15-17,20,25H,6,8,10-11,13H2,1H3,(H,30,31)(H,26,27,28,29);1H
InChIKeyIDBALQOEVWRKCA-UHFFFAOYSA-N
MW485.97 g/mol
LogP3.57
Rot. Bonds6

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

6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 68625841) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID68625841
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1-c1ccc(-c2nn[nH]n2)c(OC2CCC3CNC(C(=O)O)CC3C2)c1.Cl
InChIInChI=1S/C24H27N5O4.ClH/c1-32-21-5-3-2-4-18(21)14-7-9-19(23-26-28-29-27-23)22(12-14)33-17-8-6-15-13-25-20(24(30)31)11-16(15)10-17;/h2-5,7,9,12,15-17,20,25H,6,8,10-11,13H2,1H3,(H,30,31)(H,26,27,28,29);1H
InChIKeyIDBALQOEVWRKCA-UHFFFAOYSA-N
XLogP3.57
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-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 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 68625841) is 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is COc1ccccc1-c1ccc(-c2nn[nH]n2)c(OC2CCC3CNC(C(=O)O)CC3C2)c1.Cl.
What is the InChIKey of 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is IDBALQOEVWRKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.ClH/c1-32-21-5-3-2-4-18(21)14-7-9-19(23-26-28-29-27-23)22(12-14)33-17-8-6-15-13-25-20(24(30)31)11-16(15)10-17;/h2-5,7,9,12,15-17,20,25H,6,8,10-11,13H2,1H3,(H,30,31)(H,26,27,28,29);1H.
What are the key properties of 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 485.97 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 68625841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).