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

C15H21N3O3S — CID 97422955

IUPAC(3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C15H21N3O3S/c1-10-16-11(9-22-10)7-18-13-5-6-17(15(20)8-21-2)12(13)3-4-14(18)19/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyGGDXRJWCTIWUAE-CHWSQXEVSA-N
MW323.42 g/mol
LogP1.19
Rot. Bonds4

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

(3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97422955) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97422955
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C15H21N3O3S/c1-10-16-11(9-22-10)7-18-13-5-6-17(15(20)8-21-2)12(13)3-4-14(18)19/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyGGDXRJWCTIWUAE-CHWSQXEVSA-N
XLogP1.19
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxane-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379333
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460879
(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460880
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97493850
(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
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 127024024
4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-L-prolyl}morpholine
CID 91841083
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024023
(3aS,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825985
(3aS,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829466
(3aR,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155836352
3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944210

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97422955) is (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is COCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1csc(C)n1.
What is the InChIKey of (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is GGDXRJWCTIWUAE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10-16-11(9-22-10)7-18-13-5-6-17(15(20)8-21-2)12(13)3-4-14(18)19/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 323.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(2-methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97422955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).