(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride

C21H24ClNO4S — CID 86604905

IUPAC(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc2ccccc2cc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C21H23NO4S.ClH/c23-20(24)17-8-12-3-1-2-4-13(12)10-19(17)27-16-6-5-14-11-22-18(21(25)26)9-15(14)7-16;/h1-4,8,10,14-16,18,22H,5-7,9,11H2,(H,23,24)(H,25,26);1H/t14-,15-,16-,18-;/m0./s1
InChIKeyFLRSTJFWFNYQQW-FQXFCSFRSA-N
MW421.95 g/mol
LogP4.28
Rot. Bonds4

About (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride

(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 86604905) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID86604905
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc2ccccc2cc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C21H23NO4S.ClH/c23-20(24)17-8-12-3-1-2-4-13(12)10-19(17)27-16-6-5-14-11-22-18(21(25)26)9-15(14)7-16;/h1-4,8,10,14-16,18,22H,5-7,9,11H2,(H,23,24)(H,25,26);1H/t14-,15-,16-,18-;/m0./s1
InChIKeyFLRSTJFWFNYQQW-FQXFCSFRSA-N
XLogP4.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 86604905) is (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cc2ccccc2cc1S[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-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is FLRSTJFWFNYQQW-FQXFCSFRSA-N. The full InChI is InChI=1S/C21H23NO4S.ClH/c23-20(24)17-8-12-3-1-2-4-13(12)10-19(17)27-16-6-5-14-11-22-18(21(25)26)9-15(14)7-16;/h1-4,8,10,14-16,18,22H,5-7,9,11H2,(H,23,24)(H,25,26);1H/t14-,15-,16-,18-;/m0./s1.
What are the key properties of (3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 4.28, 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-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 86604905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).