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

C16H24N2O2S — CID 97377630

IUPAC(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOCCN1CC[C@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1=O
InChIInChI=1S/C16H24N2O2S/c1-12-3-4-14(21-12)10-17-9-13-5-6-18(7-8-20-2)16(19)15(13)11-17/h3-4,13,15H,5-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyVKBYDTWXTVVJLI-ZFWWWQNUSA-N
MW308.45 g/mol
LogP1.98
Rot. Bonds5

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

(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97377630) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97377630
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOCCN1CC[C@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1=O
InChIInChI=1S/C16H24N2O2S/c1-12-3-4-14(21-12)10-17-9-13-5-6-18(7-8-20-2)16(19)15(13)11-17/h3-4,13,15H,5-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyVKBYDTWXTVVJLI-ZFWWWQNUSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 47227353
N-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50967408
3-N-(2-methoxyethyl)-3-N-[(3-methylthiophen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 50972849
3-N-(2-methoxyethyl)-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 51074453
2-[(5-Ethyl-3-thienyl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72921732
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364987
2-(2-Methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370185
(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
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone
CID 97379946
N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide
CID 118745033
1-(2-methoxyethyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-3-piperidinecarboxamide
CID 72866635
(3aR,6aS)-2-(2-methoxyethyl)-5-[(5-methyl-2-thienyl)methyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91915992

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (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) is (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is COCCN1CC[C@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is VKBYDTWXTVVJLI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-3-4-14(21-12)10-17-9-13-5-6-18(7-8-20-2)16(19)15(13)11-17/h3-4,13,15H,5-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 308.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97377630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).