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

C23H24ClN5O3 — CID 72544636

IUPAC(3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-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](Oc3cc(-c4cccc(Cl)c4)ccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C23H24ClN5O3/c24-17-3-1-2-13(8-17)14-5-7-19(22-26-28-29-27-22)21(11-14)32-18-6-4-15-12-25-20(23(30)31)10-16(15)9-18/h1-3,5,7-8,11,15-16,18,20,25H,4,6,9-10,12H2,(H,30,31)(H,26,27,28,29)/t15-,16+,18-,20-/m0/s1
InChIKeyMYMGUJSCHKLGCB-WQDJSCAQSA-N
MW453.93 g/mol
LogP3.80
Rot. Bonds5

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

(3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 72544636) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is (3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID72544636
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name(3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-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](Oc3cc(-c4cccc(Cl)c4)ccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C23H24ClN5O3/c24-17-3-1-2-13(8-17)14-5-7-19(22-26-28-29-27-22)21(11-14)32-18-6-4-15-12-25-20(23(30)31)10-16(15)9-18/h1-3,5,7-8,11,15-16,18,20,25H,4,6,9-10,12H2,(H,30,31)(H,26,27,28,29)/t15-,16+,18-,20-/m0/s1
InChIKeyMYMGUJSCHKLGCB-WQDJSCAQSA-N
XLogP3.80
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 72544636) is (3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-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](Oc3cc(-c4cccc(Cl)c4)ccc3-c3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of (3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is MYMGUJSCHKLGCB-WQDJSCAQSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c24-17-3-1-2-13(8-17)14-5-7-19(22-26-28-29-27-22)21(11-14)32-18-6-4-15-12-25-20(23(30)31)10-16(15)9-18/h1-3,5,7-8,11,15-16,18,20,25H,4,6,9-10,12H2,(H,30,31)(H,26,27,28,29)/t15-,16+,18-,20-/m0/s1.
What are the key properties of (3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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 453.93 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-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 72544636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).