(3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C26H33NO3 — CID 70104993

IUPAC(3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCOc1ccc(C[C@@H]2CC[C@@H]3[C@H](C2)C[C@@H](CO)C(=O)N3CCc2ccccc2)cc1
InChIInChI=1S/C26H33NO3/c1-30-24-10-7-20(8-11-24)15-21-9-12-25-22(16-21)17-23(18-28)26(29)27(25)14-13-19-5-3-2-4-6-19/h2-8,10-11,21-23,25,28H,9,12-18H2,1H3/t21-,22+,23-,25+/m0/s1
InChIKeyKAESDAJCSNPYTP-ONTNHIFESA-N
MW407.55 g/mol
LogP4.11
Rot. Bonds7

About (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

(3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 70104993) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name(3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID70104993
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCOc1ccc(C[C@@H]2CC[C@@H]3[C@H](C2)C[C@@H](CO)C(=O)N3CCc2ccccc2)cc1
InChIInChI=1S/C26H33NO3/c1-30-24-10-7-20(8-11-24)15-21-9-12-25-22(16-21)17-23(18-28)26(29)27(25)14-13-19-5-3-2-4-6-19/h2-8,10-11,21-23,25,28H,9,12-18H2,1H3/t21-,22+,23-,25+/m0/s1
InChIKeyKAESDAJCSNPYTP-ONTNHIFESA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one with MolForge

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Related Compounds

(3R,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 70104995
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CID 154994700
(5R)-5-benzyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 11674231
[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol
CID 57266090
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CID 6422476
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
(2S)-2-(4-methoxyphenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 720979
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
4-benzyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 121318821
2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane
CID 86065851
4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9007070
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CID 122445485

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 70104993) is (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is COc1ccc(C[C@@H]2CC[C@@H]3[C@H](C2)C[C@@H](CO)C(=O)N3CCc2ccccc2)cc1.
What is the InChIKey of (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is KAESDAJCSNPYTP-ONTNHIFESA-N. The full InChI is InChI=1S/C26H33NO3/c1-30-24-10-7-20(8-11-24)15-21-9-12-25-22(16-21)17-23(18-28)26(29)27(25)14-13-19-5-3-2-4-6-19/h2-8,10-11,21-23,25,28H,9,12-18H2,1H3/t21-,22+,23-,25+/m0/s1.
What are the key properties of (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
(3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 407.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 70104993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).