(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C17H23N3O3S — CID 118739583

IUPAC(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)C2CCCO2)cs1
InChIInChI=1S/C17H23N3O3S/c1-11-18-12(10-24-11)9-20-14-6-7-19(13(14)4-5-16(20)21)17(22)15-3-2-8-23-15/h10,13-15H,2-9H2,1H3/t13-,14-,15?/m1/s1
InChIKeyUAKKMFGXDYSWKO-GRKKQISMSA-N
MW349.46 g/mol
LogP1.72
Rot. Bonds3

About (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 118739583) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID118739583
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)C2CCCO2)cs1
InChIInChI=1S/C17H23N3O3S/c1-11-18-12(10-24-11)9-20-14-6-7-19(13(14)4-5-16(20)21)17(22)15-3-2-8-23-15/h10,13-15H,2-9H2,1H3/t13-,14-,15?/m1/s1
InChIKeyUAKKMFGXDYSWKO-GRKKQISMSA-N
XLogP1.72
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-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)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 118739583) is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)C2CCCO2)cs1.
What is the InChIKey of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is UAKKMFGXDYSWKO-GRKKQISMSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-18-12(10-24-11)9-20-14-6-7-19(13(14)4-5-16(20)21)17(22)15-3-2-8-23-15/h10,13-15H,2-9H2,1H3/t13-,14-,15?/m1/s1.
What are the key properties of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 349.46 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolane-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 118739583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).