(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

C22H32N2O2 — CID 57155393

IUPAC(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCCCCCCOc1ccc2c(c1)CCN1C(=O)[C@H]3CCCN[C@H]3C[C@@H]21
InChIInChI=1S/C22H32N2O2/c1-2-3-4-5-13-26-17-8-9-18-16(14-17)10-12-24-21(18)15-20-19(22(24)25)7-6-11-23-20/h8-9,14,19-21,23H,2-7,10-13,15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyDTBJHRULUARMLB-ACRUOGEOSA-N
MW356.51 g/mol
LogP3.84
Rot. Bonds6

About (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 57155393) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID57155393
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCCCCCCOc1ccc2c(c1)CCN1C(=O)[C@H]3CCCN[C@H]3C[C@@H]21
InChIInChI=1S/C22H32N2O2/c1-2-3-4-5-13-26-17-8-9-18-16(14-17)10-12-24-21(18)15-20-19(22(24)25)7-6-11-23-20/h8-9,14,19-21,23H,2-7,10-13,15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyDTBJHRULUARMLB-ACRUOGEOSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 57155393) is (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is CCCCCCOc1ccc2c(c1)CCN1C(=O)[C@H]3CCCN[C@H]3C[C@@H]21.
What is the InChIKey of (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is DTBJHRULUARMLB-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-2-3-4-5-13-26-17-8-9-18-16(14-17)10-12-24-21(18)15-20-19(22(24)25)7-6-11-23-20/h8-9,14,19-21,23H,2-7,10-13,15H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 356.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 57155393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).