(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

C11H15NO3 — CID 7055314

IUPAC(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
SMILESCOc1ccc2c(c1O)[C@H](C)NC[C@H]2O
InChIInChI=1S/C11H15NO3/c1-6-10-7(8(13)5-12-6)3-4-9(15-2)11(10)14/h3-4,6,8,12-14H,5H2,1-2H3/t6-,8+/m0/s1
InChIKeyOHAUTXAZGQEZHA-POYBYMJQSA-N
MW209.24 g/mol
LogP1.10
Rot. Bonds1

About (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol (PubChem CID 7055314) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol.

Molecular Properties

Compound Name(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
PubChem CID7055314
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
SMILESCOc1ccc2c(c1O)[C@H](C)NC[C@H]2O
InChIInChI=1S/C11H15NO3/c1-6-10-7(8(13)5-12-6)3-4-9(15-2)11(10)14/h3-4,6,8,12-14H,5H2,1-2H3/t6-,8+/m0/s1
InChIKeyOHAUTXAZGQEZHA-POYBYMJQSA-N
XLogP1.10
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5,8-dimethoxy-1,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687985
(1R)-1-methyl-1,2,3,4-tetrahydroisoquinolin-4-ol
CID 168966556
2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
CID 130859989
tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride
CID 23622611
2,6-Dimethoxy-phenol boronic acid
CID 68597712
(1S,2S,4R)-8-methoxy-1,2,3,4-tetrahydronaphthalene-1,2,4-triol
CID 139587454
6-methoxy-3-methyl-2-morpholin-2-ylphenol
CID 117319599
(5R)-8-methoxy-4-methyl-5H-indeno[3,2-b]pyridine-5,9-diol
CID 163017231
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007339
(1R,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007341
2-methoxy-6-(3-methyloxiran-2-yl)phenol
CID 130036138
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol?
The IUPAC name of (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol (CID 7055314) is (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol.
What is the SMILES notation for (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol?
The canonical SMILES for (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol is COc1ccc2c(c1O)[C@H](C)NC[C@H]2O.
What is the InChIKey of (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol?
The InChIKey is OHAUTXAZGQEZHA-POYBYMJQSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6-10-7(8(13)5-12-6)3-4-9(15-2)11(10)14/h3-4,6,8,12-14H,5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol?
(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol has a molecular weight of 209.24 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol is sourced from PubChem (CID 7055314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).