(3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide

C10H19N3O3S — CID 97369159

IUPAC(3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide
SMILESC[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]21
InChIInChI=1S/C10H19N3O3S/c1-7-9-6-13(17(15,16)12(2)3)5-8(9)4-11-10(7)14/h7-9H,4-6H2,1-3H3,(H,11,14)/t7-,8+,9+/m1/s1
InChIKeyBJACAQACNVABHG-VGMNWLOBSA-N
MW261.35 g/mol
LogP-0.89
Rot. Bonds2

About (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide

(3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide (PubChem CID 97369159) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide.

Molecular Properties

Compound Name(3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide
PubChem CID97369159
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name(3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide
SMILESC[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]21
InChIInChI=1S/C10H19N3O3S/c1-7-9-6-13(17(15,16)12(2)3)5-8(9)4-11-10(7)14/h7-9H,4-6H2,1-3H3,(H,11,14)/t7-,8+,9+/m1/s1
InChIKeyBJACAQACNVABHG-VGMNWLOBSA-N
XLogP-0.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide?
The IUPAC name of (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide (CID 97369159) is (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide.
What is the SMILES notation for (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide?
The canonical SMILES for (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide is C[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]21.
What is the InChIKey of (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide?
The InChIKey is BJACAQACNVABHG-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-7-9-6-13(17(15,16)12(2)3)5-8(9)4-11-10(7)14/h7-9H,4-6H2,1-3H3,(H,11,14)/t7-,8+,9+/m1/s1.
What are the key properties of (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide?
(3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide has a molecular weight of 261.35 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N,N,7-trimethyl-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-sulfonamide is sourced from PubChem (CID 97369159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).