(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline

C14H21NO3 — CID 134926125

IUPAC(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(O)[C@H]2C
InChIInChI=1S/C14H21NO3/c1-9-10-6-12(17-4)13(18-5)7-11(10)14(2,3)8-15(9)16/h6-7,9,16H,8H2,1-5H3/t9-/m0/s1
InChIKeyGNJCGLYOIFOOCU-VIFPVBQESA-N
MW251.33 g/mol
LogP2.75
Rot. Bonds2

About (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline

(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline (PubChem CID 134926125) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline
PubChem CID134926125
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(O)[C@H]2C
InChIInChI=1S/C14H21NO3/c1-9-10-6-12(17-4)13(18-5)7-11(10)14(2,3)8-15(9)16/h6-7,9,16H,8H2,1-5H3/t9-/m0/s1
InChIKeyGNJCGLYOIFOOCU-VIFPVBQESA-N
XLogP2.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline?
The IUPAC name of (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline (CID 134926125) is (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline.
What is the SMILES notation for (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline?
The canonical SMILES for (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline is COc1cc2c(cc1OC)C(C)(C)CN(O)[C@H]2C.
What is the InChIKey of (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline?
The InChIKey is GNJCGLYOIFOOCU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-10-6-12(17-4)13(18-5)7-11(10)14(2,3)8-15(9)16/h6-7,9,16H,8H2,1-5H3/t9-/m0/s1.
What are the key properties of (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline?
(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline has a molecular weight of 251.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline is sourced from PubChem (CID 134926125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).