(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C17H20ClNO5 — CID 91492610

IUPAC(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C17H20ClNO5/c18-11-2-4-15(13(7-11)16(20)21)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23)/t9-,10-,12-,14-/m0/s1
InChIKeyMDBXESDGLZZYER-WRZDFSGXSA-N
MW353.80 g/mol
LogP2.65
Rot. Bonds4

About (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 91492610) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID91492610
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC Name(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C17H20ClNO5/c18-11-2-4-15(13(7-11)16(20)21)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23)/t9-,10-,12-,14-/m0/s1
InChIKeyMDBXESDGLZZYER-WRZDFSGXSA-N
XLogP2.65
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4aS,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 58845220
(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 90933767
(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 72544191
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 91310562
6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 68625214
(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 72546528
(3S,4aR,6S,8aR)-6-(2-carboxy-5-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 86604911
(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
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
(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
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 91492610) is (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1cc(Cl)ccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is MDBXESDGLZZYER-WRZDFSGXSA-N. The full InChI is InChI=1S/C17H20ClNO5/c18-11-2-4-15(13(7-11)16(20)21)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23)/t9-,10-,12-,14-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 353.80 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 91492610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).