(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol

C16H22N2O2 — CID 57142890

IUPAC(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol
SMILESOc1cc2c(cc1O)[C@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C16H22N2O2/c19-15-6-10-3-5-18-9-11-2-1-4-17-13(11)8-14(18)12(10)7-16(15)20/h6-7,11,13-14,17,19-20H,1-5,8-9H2/t11-,13+,14-/m1/s1
InChIKeyUGWNWLUMFGUCQK-KWCYVHTRSA-N
MW274.36 g/mol
LogP1.77
Rot. Bonds

About (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol

(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol (PubChem CID 57142890) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol.

Molecular Properties

Compound Name(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol
PubChem CID57142890
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol
SMILESOc1cc2c(cc1O)[C@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C16H22N2O2/c19-15-6-10-3-5-18-9-11-2-1-4-17-13(11)8-14(18)12(10)7-16(15)20/h6-7,11,13-14,17,19-20H,1-5,8-9H2/t11-,13+,14-/m1/s1
InChIKeyUGWNWLUMFGUCQK-KWCYVHTRSA-N
XLogP1.77
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol?
The IUPAC name of (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol (CID 57142890) is (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol.
What is the SMILES notation for (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol?
The canonical SMILES for (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol is Oc1cc2c(cc1O)[C@H]1C[C@@H]3NCCC[C@@H]3CN1CC2.
What is the InChIKey of (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol?
The InChIKey is UGWNWLUMFGUCQK-KWCYVHTRSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15-6-10-3-5-18-9-11-2-1-4-17-13(11)8-14(18)12(10)7-16(15)20/h6-7,11,13-14,17,19-20H,1-5,8-9H2/t11-,13+,14-/m1/s1.
What are the key properties of (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol?
(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol has a molecular weight of 274.36 g/mol, XLogP of 1.77, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol is sourced from PubChem (CID 57142890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).