[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol

C19H23NO4 — CID 102233510

IUPAC[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol
SMILESCOc1cc(N2Cc3ccccc3[C@H](CO)C2)cc(OC)c1OC
InChIInChI=1S/C19H23NO4/c1-22-17-8-15(9-18(23-2)19(17)24-3)20-10-13-6-4-5-7-16(13)14(11-20)12-21/h4-9,14,21H,10-12H2,1-3H3/t14-/m0/s1
InChIKeyMARJXGABOJCUQI-AWEZNQCLSA-N
MW329.40 g/mol
LogP2.81
Rot. Bonds5

About [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol

[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol (PubChem CID 102233510) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol.

Molecular Properties

Compound Name[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol
PubChem CID102233510
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol
SMILESCOc1cc(N2Cc3ccccc3[C@H](CO)C2)cc(OC)c1OC
InChIInChI=1S/C19H23NO4/c1-22-17-8-15(9-18(23-2)19(17)24-3)20-10-13-6-4-5-7-16(13)14(11-20)12-21/h4-9,14,21H,10-12H2,1-3H3/t14-/m0/s1
InChIKeyMARJXGABOJCUQI-AWEZNQCLSA-N
XLogP2.81
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[7-fluoro-2-(2,3,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol
CID 102100137
2-(2-chlorophenyl)-1,3-bis(3,4,5-trimethoxyphenyl)imidazolidine
CID 134103891
(3R,4R)-3-(2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-4-amine
CID 11696837
1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 110183201
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 140974945
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
CID 12899422
3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 18464420
1-phenoxy-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol
CID 15631758
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-7-ol
CID 14989697
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol?
The IUPAC name of [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol (CID 102233510) is [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol.
What is the SMILES notation for [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol?
The canonical SMILES for [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol is COc1cc(N2Cc3ccccc3[C@H](CO)C2)cc(OC)c1OC.
What is the InChIKey of [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol?
The InChIKey is MARJXGABOJCUQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO4/c1-22-17-8-15(9-18(23-2)19(17)24-3)20-10-13-6-4-5-7-16(13)14(11-20)12-21/h4-9,14,21H,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol?
[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol has a molecular weight of 329.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol is sourced from PubChem (CID 102233510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).