(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol

C19H29NO3 — CID 11898939

IUPAC(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
SMILESCOc1ccc(CCN2CC[C@H](O)[C@H]3CCCC[C@@H]32)cc1OC
InChIInChI=1S/C19H29NO3/c1-22-18-8-7-14(13-19(18)23-2)9-11-20-12-10-17(21)15-5-3-4-6-16(15)20/h7-8,13,15-17,21H,3-6,9-12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyZLUSDZFWNVWMLV-ULQDDVLXSA-N
MW319.44 g/mol
LogP2.87
Rot. Bonds5

About (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol

(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol (PubChem CID 11898939) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
PubChem CID11898939
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
SMILESCOc1ccc(CCN2CC[C@H](O)[C@H]3CCCC[C@@H]32)cc1OC
InChIInChI=1S/C19H29NO3/c1-22-18-8-7-14(13-19(18)23-2)9-11-20-12-10-17(21)15-5-3-4-6-16(15)20/h7-8,13,15-17,21H,3-6,9-12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyZLUSDZFWNVWMLV-ULQDDVLXSA-N
XLogP2.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol with MolForge

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Related Compounds

(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124797539
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one
CID 21155183
[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
CID 117010060
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 129480547
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The IUPAC name of (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol (CID 11898939) is (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The canonical SMILES for (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol is COc1ccc(CCN2CC[C@H](O)[C@H]3CCCC[C@@H]32)cc1OC.
What is the InChIKey of (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The InChIKey is ZLUSDZFWNVWMLV-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H29NO3/c1-22-18-8-7-14(13-19(18)23-2)9-11-20-12-10-17(21)15-5-3-4-6-16(15)20/h7-8,13,15-17,21H,3-6,9-12H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol has a molecular weight of 319.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol is sourced from PubChem (CID 11898939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).