(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C15H24N4O3S — CID 97460711

IUPAC(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCC(C)CN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C15H24N4O3S/c1-11(2)8-18-12-6-7-19(13(12)4-5-15(18)20)23(21,22)14-9-17(3)10-16-14/h9-13H,4-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyPBPKCRWKGOZJGC-CHWSQXEVSA-N
MW340.45 g/mol
LogP0.83
Rot. Bonds4

About (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97460711) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97460711
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCC(C)CN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C15H24N4O3S/c1-11(2)8-18-12-6-7-19(13(12)4-5-15(18)20)23(21,22)14-9-17(3)10-16-14/h9-13H,4-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyPBPKCRWKGOZJGC-CHWSQXEVSA-N
XLogP0.83
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97460711) is (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CC(C)CN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is PBPKCRWKGOZJGC-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-11(2)8-18-12-6-7-19(13(12)4-5-15(18)20)23(21,22)14-9-17(3)10-16-14/h9-13H,4-8H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 340.45 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).