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

C18H26N2O — CID 18636340

IUPAC(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cc2c(cc1C)[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C18H26N2O/c1-12-8-15-13(9-18(12)21-2)5-7-20-11-14-4-3-6-19-16(14)10-17(15)20/h8-9,14,16-17,19H,3-7,10-11H2,1-2H3/t14-,16+,17+/m1/s1
InChIKeyCBNHLXSWVUXJPT-PVAVHDDUSA-N
MW286.42 g/mol
LogP2.67
Rot. Bonds1

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

(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 18636340) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (8aR,12aS,13aS)-3-methoxy-2-methyl-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)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID18636340
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cc2c(cc1C)[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C18H26N2O/c1-12-8-15-13(9-18(12)21-2)5-7-20-11-14-4-3-6-19-16(14)10-17(15)20/h8-9,14,16-17,19H,3-7,10-11H2,1-2H3/t14-,16+,17+/m1/s1
InChIKeyCBNHLXSWVUXJPT-PVAVHDDUSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS,13aS)-3-methoxy-2-methyl-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)-3-methoxy-2-methyl-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)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (CID 18636340) is (8aR,12aS,13aS)-3-methoxy-2-methyl-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)-3-methoxy-2-methyl-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)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is COc1cc2c(cc1C)[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is CBNHLXSWVUXJPT-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12-8-15-13(9-18(12)21-2)5-7-20-11-14-4-3-6-19-16(14)10-17(15)20/h8-9,14,16-17,19H,3-7,10-11H2,1-2H3/t14-,16+,17+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 286.42 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 18636340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).