[(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate

C23H25N3O5S — CID 155541009

IUPAC[(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C23H25N3O5S/c1-23-9-8-18-17-7-5-16(31-32(24,29)30)11-15(17)4-6-19(18)20(23)21(27)26(22(23)28)13-14-3-2-10-25-12-14/h2-3,5,7,10-12,18-20H,4,6,8-9,13H2,1H3,(H2,24,29,30)/t18-,19-,20-,23+/m1/s1
InChIKeyZXTKPEBMVJXIJC-URFJDIBFSA-N
MW455.54 g/mol
LogP2.30
Rot. Bonds4

About [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate

[(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate (PubChem CID 155541009) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate.

Molecular Properties

Compound Name[(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate
PubChem CID155541009
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C23H25N3O5S/c1-23-9-8-18-17-7-5-16(31-32(24,29)30)11-15(17)4-6-19(18)20(23)21(27)26(22(23)28)13-14-3-2-10-25-12-14/h2-3,5,7,10-12,18-20H,4,6,8-9,13H2,1H3,(H2,24,29,30)/t18-,19-,20-,23+/m1/s1
InChIKeyZXTKPEBMVJXIJC-URFJDIBFSA-N
XLogP2.30
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate?
The IUPAC name of [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate (CID 155541009) is [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate.
What is the SMILES notation for [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate?
The canonical SMILES for [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate is C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C(=O)N(Cc1cccnc1)C2=O.
What is the InChIKey of [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate?
The InChIKey is ZXTKPEBMVJXIJC-URFJDIBFSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-23-9-8-18-17-7-5-16(31-32(24,29)30)11-15(17)4-6-19(18)20(23)21(27)26(22(23)28)13-14-3-2-10-25-12-14/h2-3,5,7,10-12,18-20H,4,6,8-9,13H2,1H3,(H2,24,29,30)/t18-,19-,20-,23+/m1/s1.
What are the key properties of [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate?
[(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate has a molecular weight of 455.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[2,1-e]isoindol-7-yl] sulfamate is sourced from PubChem (CID 155541009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).