(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C18H26N2O2S — CID 124881963

IUPAC(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c1C
InChIInChI=1S/C18H26N2O2S/c1-13-15(7-5-8-16(13)23-2)19-17(21)20-11-10-18(22)9-4-3-6-14(18)12-20/h5,7-8,14,22H,3-4,6,9-12H2,1-2H3,(H,19,21)/t14-,18+/m0/s1
InChIKeyUZUYPOCFNXNSRI-KBXCAEBGSA-N
MW334.48 g/mol
LogP3.88
Rot. Bonds2

About (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 124881963) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID124881963
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c1C
InChIInChI=1S/C18H26N2O2S/c1-13-15(7-5-8-16(13)23-2)19-17(21)20-11-10-18(22)9-4-3-6-14(18)12-20/h5,7-8,14,22H,3-4,6,9-12H2,1-2H3,(H,19,21)/t14-,18+/m0/s1
InChIKeyUZUYPOCFNXNSRI-KBXCAEBGSA-N
XLogP3.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 124881963) is (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is CSc1cccc(NC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c1C.
What is the InChIKey of (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is UZUYPOCFNXNSRI-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-13-15(7-5-8-16(13)23-2)19-17(21)20-11-10-18(22)9-4-3-6-14(18)12-20/h5,7-8,14,22H,3-4,6,9-12H2,1-2H3,(H,19,21)/t14-,18+/m0/s1.
What are the key properties of (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 334.48 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 124881963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).