(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol

C17H19NO4 — CID 125278418

IUPAC(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol
SMILESCOc1cc([C@H]2c3ccc(O)cc3[C@@H](O)CN2C)ccc1O
InChIInChI=1S/C17H19NO4/c1-18-9-15(21)13-8-11(19)4-5-12(13)17(18)10-3-6-14(20)16(7-10)22-2/h3-8,15,17,19-21H,9H2,1-2H3/t15-,17-/m0/s1
InChIKeyDSNBOXNNVAKOBZ-RDJZCZTQSA-N
MW301.34 g/mol
LogP2.17
Rot. Bonds2

About (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol

(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol (PubChem CID 125278418) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol.

Molecular Properties

Compound Name(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol
PubChem CID125278418
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol
SMILESCOc1cc([C@H]2c3ccc(O)cc3[C@@H](O)CN2C)ccc1O
InChIInChI=1S/C17H19NO4/c1-18-9-15(21)13-8-11(19)4-5-12(13)17(18)10-3-6-14(20)16(7-10)22-2/h3-8,15,17,19-21H,9H2,1-2H3/t15-,17-/m0/s1
InChIKeyDSNBOXNNVAKOBZ-RDJZCZTQSA-N
XLogP2.17
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
The IUPAC name of (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol (CID 125278418) is (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol.
What is the SMILES notation for (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
The canonical SMILES for (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol is COc1cc([C@H]2c3ccc(O)cc3[C@@H](O)CN2C)ccc1O.
What is the InChIKey of (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
The InChIKey is DSNBOXNNVAKOBZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18-9-15(21)13-8-11(19)4-5-12(13)17(18)10-3-6-14(20)16(7-10)22-2/h3-8,15,17,19-21H,9H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol has a molecular weight of 301.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol is sourced from PubChem (CID 125278418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).