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

C16H24N2O2S — CID 97379226

IUPAC(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)s1
InChIInChI=1S/C16H24N2O2S/c1-12-3-4-13(21-12)11-17-8-7-15-14(17)5-6-16(19)18(15)9-10-20-2/h3-4,14-15H,5-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyMHJJTSUEZVZKFI-HUUCEWRRSA-N
MW308.45 g/mol
LogP2.27
Rot. Bonds5

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

(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379226) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379226
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)s1
InChIInChI=1S/C16H24N2O2S/c1-12-3-4-13(21-12)11-17-8-7-15-14(17)5-6-16(19)18(15)9-10-20-2/h3-4,14-15H,5-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyMHJJTSUEZVZKFI-HUUCEWRRSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-(Morpholinocarbonyl)-1-(2-thienylmethyl)-2-pyrrolidinone
CID 4639573
4-({5-[1-(2,2-Dimethylpropanoyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine
CID 45186826
4-{[5-(1-Acetyl-2-pyrrolidinyl)-2-thienyl]carbonyl}morpholine
CID 45204396
4-{[5-(1-Propyl-2-pyrrolidinyl)-2-thienyl]carbonyl}morpholine
CID 45248906
1-[2-[Methyl-(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrolidin-2-one
CID 72142297
(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 97375554
(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377630
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460794
1-[2-(Methyl{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}amino)ethyl]piperidin-2-one
CID 74241615
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021798
(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127023765

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379226) is (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)s1.
What is the InChIKey of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is MHJJTSUEZVZKFI-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-3-4-13(21-12)11-17-8-7-15-14(17)5-6-16(19)18(15)9-10-20-2/h3-4,14-15H,5-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 308.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).