(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one

C23H27NO3 — CID 67693160

IUPAC(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESCOc1cccc([C@]23CCN(Cc4ccccc4)C[C@]2(O)CCC(=O)C3)c1
InChIInChI=1S/C23H27NO3/c1-27-21-9-5-8-19(14-21)22-12-13-24(16-18-6-3-2-4-7-18)17-23(22,26)11-10-20(25)15-22/h2-9,14,26H,10-13,15-17H2,1H3/t22-,23-/m1/s1
InChIKeyMNBCSMNLDMEWGQ-DHIUTWEWSA-N
MW365.47 g/mol
LogP3.32
Rot. Bonds4

About (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one

(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (PubChem CID 67693160) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.

Molecular Properties

Compound Name(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
PubChem CID67693160
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESCOc1cccc([C@]23CCN(Cc4ccccc4)C[C@]2(O)CCC(=O)C3)c1
InChIInChI=1S/C23H27NO3/c1-27-21-9-5-8-19(14-21)22-12-13-24(16-18-6-3-2-4-7-18)17-23(22,26)11-10-20(25)15-22/h2-9,14,26H,10-13,15-17H2,1H3/t22-,23-/m1/s1
InChIKeyMNBCSMNLDMEWGQ-DHIUTWEWSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,8aS)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693012
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415
(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692438
(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692994
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219406
(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 70338052
benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
CID 70336457
1-benzyl-4-(3-methoxyphenyl)-N-oxopiperidine-4-carboxamide
CID 57241703
4-[1-benzyl-4-(3-methoxyphenyl)piperidin-4-yl]phenol
CID 22729919
(4aS,11aR)-8-chloro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693482
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The IUPAC name of (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (CID 67693160) is (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.
What is the SMILES notation for (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The canonical SMILES for (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is COc1cccc([C@]23CCN(Cc4ccccc4)C[C@]2(O)CCC(=O)C3)c1.
What is the InChIKey of (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The InChIKey is MNBCSMNLDMEWGQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H27NO3/c1-27-21-9-5-8-19(14-21)22-12-13-24(16-18-6-3-2-4-7-18)17-23(22,26)11-10-20(25)15-22/h2-9,14,26H,10-13,15-17H2,1H3/t22-,23-/m1/s1.
What are the key properties of (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one has a molecular weight of 365.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is sourced from PubChem (CID 67693160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).