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

C18H23N5O3 — CID 10269711

IUPAC(3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCc1ccc(O[C@H]2CCC3CN[C@H](C(=O)O)CC3C2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C18H23N5O3/c1-10-2-5-16(14(6-10)17-20-22-23-21-17)26-13-4-3-11-9-19-15(18(24)25)8-12(11)7-13/h2,5-6,11-13,15,19H,3-4,7-9H2,1H3,(H,24,25)(H,20,21,22,23)/t11?,12?,13-,15-/m0/s1
InChIKeyAKVAANXTFYCOBR-DVTFPSANSA-N
MW357.41 g/mol
LogP1.79
Rot. Bonds4

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

(3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 10269711) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID10269711
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCc1ccc(O[C@H]2CCC3CN[C@H](C(=O)O)CC3C2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C18H23N5O3/c1-10-2-5-16(14(6-10)17-20-22-23-21-17)26-13-4-3-11-9-19-15(18(24)25)8-12(11)7-13/h2,5-6,11-13,15,19H,3-4,7-9H2,1H3,(H,24,25)(H,20,21,22,23)/t11?,12?,13-,15-/m0/s1
InChIKeyAKVAANXTFYCOBR-DVTFPSANSA-N
XLogP1.79
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-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,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 10269711) is (3S,6S)-6-[4-methyl-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 (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is Cc1ccc(O[C@H]2CCC3CN[C@H](C(=O)O)CC3C2)c(-c2nn[nH]n2)c1.
What is the InChIKey of (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is AKVAANXTFYCOBR-DVTFPSANSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-10-2-5-16(14(6-10)17-20-22-23-21-17)26-13-4-3-11-9-19-15(18(24)25)8-12(11)7-13/h2,5-6,11-13,15,19H,3-4,7-9H2,1H3,(H,24,25)(H,20,21,22,23)/t11?,12?,13-,15-/m0/s1.
What are the key properties of (3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,6S)-6-[4-methyl-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 357.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[4-methyl-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 10269711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).