(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

C19H21NO3 — CID 118477563

About (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol (PubChem CID 118477563) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol.

Molecular Properties

• Compound Name: (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
• PubChem CID: 118477563
• Molecular Formula: C19H21NO3
• Molecular Weight: 311.38 g/mol
• Exact Mass: 311.15
• IUPAC Name: (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
• SMILES: COc1cc2c(cc1O)CN1CCc3cc(C)c(O)cc3[C@@H]1C2
• InChI: InChI=1S/C19H21NO3/c1-11-5-12-3-4-20-10-14-7-18(22)19(23-2)8-13(14)6-16(20)15(12)9-17(11)21/h5,7-9,16,21-22H,3-4,6,10H2,1-2H3/t16-/m0/s1
• InChIKey: JEIMWQAGLUNINW-INIZCTEOSA-N
• XLogP: 3.07
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.38
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?

The IUPAC name of (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol (CID 118477563) is (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol.

What is the SMILES notation for (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?

The canonical SMILES for (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol is COc1cc2c(cc1O)CN1CCc3cc(C)c(O)cc3[C@@H]1C2.

What is the InChIKey of (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?

The InChIKey is JEIMWQAGLUNINW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-11-5-12-3-4-20-10-14-7-18(22)19(23-2)8-13(14)6-16(20)15(12)9-17(11)21/h5,7-9,16,21-22H,3-4,6,10H2,1-2H3/t16-/m0/s1.

What are the key properties of (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?

(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol has a molecular weight of 311.38 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol is sourced from PubChem (CID 118477563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).