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

C24H23NO3 — CID 118001155

IUPAC(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
SMILESCOc1ccc2c(c1)CCN1[C@H](c3ccccc3)c3cc(O)c(O)cc3C[C@@H]21
InChIInChI=1S/C24H23NO3/c1-28-18-7-8-19-16(11-18)9-10-25-21(19)12-17-13-22(26)23(27)14-20(17)24(25)15-5-3-2-4-6-15/h2-8,11,13-14,21,24,26-27H,9-10,12H2,1H3/t21-,24+/m0/s1
InChIKeyZTZRRXBICONRMJ-XUZZJYLKSA-N
MW373.45 g/mol
LogP4.35
Rot. Bonds2

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

(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol (PubChem CID 118001155) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol.

Molecular Properties

Compound Name(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
PubChem CID118001155
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
SMILESCOc1ccc2c(c1)CCN1[C@H](c3ccccc3)c3cc(O)c(O)cc3C[C@@H]21
InChIInChI=1S/C24H23NO3/c1-28-18-7-8-19-16(11-18)9-10-25-21(19)12-17-13-22(26)23(27)14-20(17)24(25)15-5-3-2-4-6-15/h2-8,11,13-14,21,24,26-27H,9-10,12H2,1H3/t21-,24+/m0/s1
InChIKeyZTZRRXBICONRMJ-XUZZJYLKSA-N
XLogP4.35
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol?
The IUPAC name of (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol (CID 118001155) is (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol.
What is the SMILES notation for (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol?
The canonical SMILES for (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol is COc1ccc2c(c1)CCN1[C@H](c3ccccc3)c3cc(O)c(O)cc3C[C@@H]21.
What is the InChIKey of (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol?
The InChIKey is ZTZRRXBICONRMJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H23NO3/c1-28-18-7-8-19-16(11-18)9-10-25-21(19)12-17-13-22(26)23(27)14-20(17)24(25)15-5-3-2-4-6-15/h2-8,11,13-14,21,24,26-27H,9-10,12H2,1H3/t21-,24+/m0/s1.
What are the key properties of (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol?
(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol has a molecular weight of 373.45 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol is sourced from PubChem (CID 118001155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).