(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C17H29N3O4 — CID 70777476

IUPAC(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)C(C)(C)N3CCOCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H29N3O4/c1-16(2,20-6-8-24-9-7-20)14(21)19-10-13-4-5-18(3)11-17(13,12-19)15(22)23/h13H,4-12H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
InChIKeyAZWTWEZJJVXROI-GUYCJALGSA-N
MW339.44 g/mol
LogP-0.04
Rot. Bonds3

About (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70777476) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70777476
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)C(C)(C)N3CCOCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H29N3O4/c1-16(2,20-6-8-24-9-7-20)14(21)19-10-13-4-5-18(3)11-17(13,12-19)15(22)23/h13H,4-12H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
InChIKeyAZWTWEZJJVXROI-GUYCJALGSA-N
XLogP-0.04
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 156603796
(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907958
(3aS,7aR)-2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 86283093
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633
(3aS,7aS)-2-(2-cyclopentyl-2-methylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628487
(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70783030
(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72905520
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 131900394
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
(3aS,7aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70723165
(3aS,6aR)-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009171

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70777476) is (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)C(C)(C)N3CCOCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is AZWTWEZJJVXROI-GUYCJALGSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-16(2,20-6-8-24-9-7-20)14(21)19-10-13-4-5-18(3)11-17(13,12-19)15(22)23/h13H,4-12H2,1-3H3,(H,22,23)/t13-,17-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70777476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).