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

C22H34N2O — CID 56979048

IUPAC(8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C22H34N2O/c1-2-3-4-5-13-25-19-8-9-20-17(14-19)10-12-24-16-18-7-6-11-23-21(18)15-22(20)24/h8-9,14,18,21-23H,2-7,10-13,15-16H2,1H3/t18-,21+,22+/m0/s1
InChIKeyQLOKUUDOGVYROP-VLCRHTCISA-N
MW342.53 g/mol
LogP4.32
Rot. Bonds6

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

(8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 56979048) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID56979048
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name(8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C22H34N2O/c1-2-3-4-5-13-25-19-8-9-20-17(14-19)10-12-24-16-18-7-6-11-23-21(18)15-22(20)24/h8-9,14,18,21-23H,2-7,10-13,15-16H2,1H3/t18-,21+,22+/m0/s1
InChIKeyQLOKUUDOGVYROP-VLCRHTCISA-N
XLogP4.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8aS,12aR,13aR)-3-hexoxy-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 (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (CID 56979048) is (8aS,12aR,13aR)-3-hexoxy-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 (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is CCCCCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21.
What is the InChIKey of (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is QLOKUUDOGVYROP-VLCRHTCISA-N. The full InChI is InChI=1S/C22H34N2O/c1-2-3-4-5-13-25-19-8-9-20-17(14-19)10-12-24-16-18-7-6-11-23-21(18)15-22(20)24/h8-9,14,18,21-23H,2-7,10-13,15-16H2,1H3/t18-,21+,22+/m0/s1.
What are the key properties of (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 342.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 56979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).