[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate

C24H27N3O5S — CID 25230656

IUPAC[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
SMILESC[C@]12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CC(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19?,20?,21?,24-/m0/s1
InChIKeyLSJKARAMQNGZDF-HFHBMHTISA-N
MW469.56 g/mol
LogP2.69
Rot. Bonds4

About [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate

[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate (PubChem CID 25230656) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate.

Molecular Properties

Compound Name[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
PubChem CID25230656
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
SMILESC[C@]12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CC(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19?,20?,21?,24-/m0/s1
InChIKeyLSJKARAMQNGZDF-HFHBMHTISA-N
XLogP2.69
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate?
The IUPAC name of [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate (CID 25230656) is [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate.
What is the SMILES notation for [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate?
The canonical SMILES for [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate is C[C@]12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CC(=O)N(Cc1cccnc1)C2=O.
What is the InChIKey of [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate?
The InChIKey is LSJKARAMQNGZDF-HFHBMHTISA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19?,20?,21?,24-/m0/s1.
What are the key properties of [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate?
[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate has a molecular weight of 469.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate is sourced from PubChem (CID 25230656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).