[(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol

C22H27NO3 — CID 71110083

IUPAC[(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol
SMILESCOc1ccc2c(c1)C[C@@H](C)N1Cc3c(C)cc(OC)c(CO)c3C[C@@H]21
InChIInChI=1S/C22H27NO3/c1-13-7-22(26-4)20(12-24)18-10-21-17-6-5-16(25-3)9-15(17)8-14(2)23(21)11-19(13)18/h5-7,9,14,21,24H,8,10-12H2,1-4H3/t14-,21+/m1/s1
InChIKeyUHFARKPRCDYNEP-SZNDQCEHSA-N
MW353.46 g/mol
LogP3.55
Rot. Bonds3

About [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol

[(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol (PubChem CID 71110083) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol.

Molecular Properties

Compound Name[(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol
PubChem CID71110083
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol
SMILESCOc1ccc2c(c1)C[C@@H](C)N1Cc3c(C)cc(OC)c(CO)c3C[C@@H]21
InChIInChI=1S/C22H27NO3/c1-13-7-22(26-4)20(12-24)18-10-21-17-6-5-16(25-3)9-15(17)8-14(2)23(21)11-19(13)18/h5-7,9,14,21,24H,8,10-12H2,1-4H3/t14-,21+/m1/s1
InChIKeyUHFARKPRCDYNEP-SZNDQCEHSA-N
XLogP3.55
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol?
The IUPAC name of [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol (CID 71110083) is [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol.
What is the SMILES notation for [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol?
The canonical SMILES for [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol is COc1ccc2c(c1)C[C@@H](C)N1Cc3c(C)cc(OC)c(CO)c3C[C@@H]21.
What is the InChIKey of [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol?
The InChIKey is UHFARKPRCDYNEP-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-7-22(26-4)20(12-24)18-10-21-17-6-5-16(25-3)9-15(17)8-14(2)23(21)11-19(13)18/h5-7,9,14,21,24H,8,10-12H2,1-4H3/t14-,21+/m1/s1.
What are the key properties of [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol?
[(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol has a molecular weight of 353.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,13aS)-3,11-dimethoxy-6,9-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl]methanol is sourced from PubChem (CID 71110083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).