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

C17H24N2O — CID 57120161

IUPAC(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cccc2c1[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C17H24N2O/c1-20-16-6-2-4-12-7-9-19-11-13-5-3-8-18-14(13)10-15(19)17(12)16/h2,4,6,13-15,18H,3,5,7-11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyNOHBEUJPXYLCOI-ILXRZTDVSA-N
MW272.39 g/mol
LogP2.37
Rot. Bonds1

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

(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 57120161) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID57120161
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cccc2c1[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C17H24N2O/c1-20-16-6-2-4-12-7-9-19-11-13-5-3-8-18-14(13)10-15(19)17(12)16/h2,4,6,13-15,18H,3,5,7-11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyNOHBEUJPXYLCOI-ILXRZTDVSA-N
XLogP2.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (CID 57120161) is (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is COc1cccc2c1[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is NOHBEUJPXYLCOI-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H24N2O/c1-20-16-6-2-4-12-7-9-19-11-13-5-3-8-18-14(13)10-15(19)17(12)16/h2,4,6,13-15,18H,3,5,7-11H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 272.39 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 57120161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).