O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate

C18H24N2OS — CID 22166810

IUPACO-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
SMILESCOC(=S)N1CCCC2CN3CCc4ccccc4C3CC21
InChIInChI=1S/C18H24N2OS/c1-21-18(22)20-9-4-6-14-12-19-10-8-13-5-2-3-7-15(13)17(19)11-16(14)20/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3
InChIKeyFGWVIXONIPPTBR-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.00
Rot. Bonds

About O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate

O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate (PubChem CID 22166810) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate.

Molecular Properties

Compound NameO-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
PubChem CID22166810
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC NameO-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
SMILESCOC(=S)N1CCCC2CN3CCc4ccccc4C3CC21
InChIInChI=1S/C18H24N2OS/c1-21-18(22)20-9-4-6-14-12-19-10-8-13-5-2-3-7-15(13)17(19)11-16(14)20/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3
InChIKeyFGWVIXONIPPTBR-UHFFFAOYSA-N
XLogP3.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(8aR,12aS,13aS)-N-[(1R)-1-phenylethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086884
(8aS,12aR,13aR)-N-[(1R)-1-methoxy-1-(4-methoxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70368019
(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70368041
(8aR,12aS,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367836
O-benzyl 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carbothioate
CID 22166802
12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307723
(8aR,12aS,13aS)-3-methoxy-N-phenyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086883
phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
CID 22166646
(8aR,12aS,13aR)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57113275
12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307720
2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride
CID 67870559

Frequently Asked Questions

What is the IUPAC name of O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate?
The IUPAC name of O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate (CID 22166810) is O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate.
What is the SMILES notation for O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate?
The canonical SMILES for O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate is COC(=S)N1CCCC2CN3CCc4ccccc4C3CC21.
What is the InChIKey of O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate?
The InChIKey is FGWVIXONIPPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-21-18(22)20-9-4-6-14-12-19-10-8-13-5-2-3-7-15(13)17(19)11-16(14)20/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3.
What are the key properties of O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate?
O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate has a molecular weight of 316.47 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate is sourced from PubChem (CID 22166810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).