(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol

C24H31NO2 — CID 86754625

IUPAC(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
SMILESCCN1CC[C@]2(c3cccc(OC)c3)CC(O)(c3ccccc3)CC[C@H]2C1
InChIInChI=1S/C24H31NO2/c1-3-25-15-14-23(20-10-7-11-22(16-20)27-2)18-24(26,13-12-21(23)17-25)19-8-5-4-6-9-19/h4-11,16,21,26H,3,12-15,17-18H2,1-2H3/t21-,23+,24?/m0/s1
InChIKeyKBQRLXDCUNLTDP-AZIDCLHTSA-N
MW365.52 g/mol
LogP4.35
Rot. Bonds4

About (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol

(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol (PubChem CID 86754625) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
PubChem CID86754625
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
SMILESCCN1CC[C@]2(c3cccc(OC)c3)CC(O)(c3ccccc3)CC[C@H]2C1
InChIInChI=1S/C24H31NO2/c1-3-25-15-14-23(20-10-7-11-22(16-20)27-2)18-24(26,13-12-21(23)17-25)19-8-5-4-6-9-19/h4-11,16,21,26H,3,12-15,17-18H2,1-2H3/t21-,23+,24?/m0/s1
InChIKeyKBQRLXDCUNLTDP-AZIDCLHTSA-N
XLogP4.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 173255560
(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
CID 18393149
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol
CID 86754627

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
The IUPAC name of (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol (CID 86754625) is (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol is CCN1CC[C@]2(c3cccc(OC)c3)CC(O)(c3ccccc3)CC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
The InChIKey is KBQRLXDCUNLTDP-AZIDCLHTSA-N. The full InChI is InChI=1S/C24H31NO2/c1-3-25-15-14-23(20-10-7-11-22(16-20)27-2)18-24(26,13-12-21(23)17-25)19-8-5-4-6-9-19/h4-11,16,21,26H,3,12-15,17-18H2,1-2H3/t21-,23+,24?/m0/s1.
What are the key properties of (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol has a molecular weight of 365.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 86754625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).