(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C20H25NOS — CID 70779192

IUPAC(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESO[C@@]1(c2ccccc2)CCN(Cc2cccs2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25NOS/c22-20(16-7-2-1-3-8-16)12-13-21(15-17-9-6-14-23-17)19-11-5-4-10-18(19)20/h1-3,6-9,14,18-19,22H,4-5,10-13,15H2/t18-,19-,20+/m0/s1
InChIKeyXCVJEQVPBWQJQD-SLFFLAALSA-N
MW327.49 g/mol
LogP4.40
Rot. Bonds3

About (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 70779192) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID70779192
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESO[C@@]1(c2ccccc2)CCN(Cc2cccs2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25NOS/c22-20(16-7-2-1-3-8-16)12-13-21(15-17-9-6-14-23-17)19-11-5-4-10-18(19)20/h1-3,6-9,14,18-19,22H,4-5,10-13,15H2/t18-,19-,20+/m0/s1
InChIKeyXCVJEQVPBWQJQD-SLFFLAALSA-N
XLogP4.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 50950997
4-phenyl-1-(pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445849
(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 133120621
1-(1H-indol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445854
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 56892819
2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 56905997
methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 133115418
(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 124764224
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
2-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339333

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 70779192) is (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is O[C@@]1(c2ccccc2)CCN(Cc2cccs2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is XCVJEQVPBWQJQD-SLFFLAALSA-N. The full InChI is InChI=1S/C20H25NOS/c22-20(16-7-2-1-3-8-16)12-13-21(15-17-9-6-14-23-17)19-11-5-4-10-18(19)20/h1-3,6-9,14,18-19,22H,4-5,10-13,15H2/t18-,19-,20+/m0/s1.
What are the key properties of (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 327.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 70779192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).