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

C24H27N5O3 — CID 10113730

IUPAC6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nn[nH]n3)c(OC3CCC4CNC(C(=O)O)CC4C3)c2)cc1
InChIInChI=1S/C24H27N5O3/c1-14-2-4-15(5-3-14)16-7-9-20(23-26-28-29-27-23)22(12-16)32-19-8-6-17-13-25-21(24(30)31)11-18(17)10-19/h2-5,7,9,12,17-19,21,25H,6,8,10-11,13H2,1H3,(H,30,31)(H,26,27,28,29)
InChIKeySGYOSIRLOYWKSF-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.45
Rot. Bonds5

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

6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 10113730) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID10113730
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nn[nH]n3)c(OC3CCC4CNC(C(=O)O)CC4C3)c2)cc1
InChIInChI=1S/C24H27N5O3/c1-14-2-4-15(5-3-14)16-7-9-20(23-26-28-29-27-23)22(12-16)32-19-8-6-17-13-25-21(24(30)31)11-18(17)10-19/h2-5,7,9,12,17-19,21,25H,6,8,10-11,13H2,1H3,(H,30,31)(H,26,27,28,29)
InChIKeySGYOSIRLOYWKSF-UHFFFAOYSA-N
XLogP3.45
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 10113730) is 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is Cc1ccc(-c2ccc(-c3nn[nH]n3)c(OC3CCC4CNC(C(=O)O)CC4C3)c2)cc1.
What is the InChIKey of 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is SGYOSIRLOYWKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-14-2-4-15(5-3-14)16-7-9-20(23-26-28-29-27-23)22(12-16)32-19-8-6-17-13-25-21(24(30)31)11-18(17)10-19/h2-5,7,9,12,17-19,21,25H,6,8,10-11,13H2,1H3,(H,30,31)(H,26,27,28,29).
What are the key properties of 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10113730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).