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

C17H21ClN2O4 — CID 72546765

IUPAC(3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1N[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C17H21ClN2O4/c18-11-2-4-14(13(7-11)16(21)22)20-12-3-1-9-8-19-15(17(23)24)6-10(9)5-12/h2,4,7,9-10,12,15,19-20H,1,3,5-6,8H2,(H,21,22)(H,23,24)/t9-,10+,12-,15-/m0/s1
InChIKeyJOKSROGBNNAGGJ-HOZXKAFVSA-N
MW352.82 g/mol
LogP2.68
Rot. Bonds4

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

(3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 72546765) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-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-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID72546765
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name(3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1N[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C17H21ClN2O4/c18-11-2-4-14(13(7-11)16(21)22)20-12-3-1-9-8-19-15(17(23)24)6-10(9)5-12/h2,4,7,9-10,12,15,19-20H,1,3,5-6,8H2,(H,21,22)(H,23,24)/t9-,10+,12-,15-/m0/s1
InChIKeyJOKSROGBNNAGGJ-HOZXKAFVSA-N
XLogP2.68
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[2-(2-Acetyl-4-chloroanilino)acetyl]amino]benzoic acid
CID 16221215
(3S,4aR,6S,8aR)-6-(2-carboxyanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 60023874
2-[(7-Chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid
CID 10020472
2-[[2-(4-Chloro-2-propanoylanilino)acetyl]amino]benzoic acid
CID 16221498
(3S,4aR,6S,8aR)-6-(3-Carboxyanilino)decahydroisoquinoline-3-carboxylic acid
CID 60023864
4-[2-[[2-(Azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 10575222
4-[2-[[5-Chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 10621040
4-[2-[[5-Chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 10644713
4-[2-[(5-Chloro-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid
CID 10786419
4-[2-[[5-Chloro-2-(2-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 10811023
4-[2-[[5-Chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3694233

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-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-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 72546765) is (3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-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-chloroanilino)-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-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1cc(Cl)ccc1N[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-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is JOKSROGBNNAGGJ-HOZXKAFVSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-11-2-4-14(13(7-11)16(21)22)20-12-3-1-9-8-19-15(17(23)24)6-10(9)5-12/h2,4,7,9-10,12,15,19-20H,1,3,5-6,8H2,(H,21,22)(H,23,24)/t9-,10+,12-,15-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 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-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 72546765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).