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

C16H23N3O2 — CID 97377635

IUPAC(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOCCN1CC[C@H]2CN(Cc3ccncc3)C[C@@H]2C1=O
InChIInChI=1S/C16H23N3O2/c1-21-9-8-19-7-4-14-11-18(12-15(14)16(19)20)10-13-2-5-17-6-3-13/h2-3,5-6,14-15H,4,7-12H2,1H3/t14-,15-/m0/s1
InChIKeyIXSRFVUINFNKKR-GJZGRUSLSA-N
MW289.38 g/mol
LogP1.01
Rot. Bonds5

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

(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97377635) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97377635
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOCCN1CC[C@H]2CN(Cc3ccncc3)C[C@@H]2C1=O
InChIInChI=1S/C16H23N3O2/c1-21-9-8-19-7-4-14-11-18(12-15(14)16(19)20)10-13-2-5-17-6-3-13/h2-3,5-6,14-15H,4,7-12H2,1H3/t14-,15-/m0/s1
InChIKeyIXSRFVUINFNKKR-GJZGRUSLSA-N
XLogP1.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,7aR)-2-(furan-3-ylmethyl)-5-(2-methoxyethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377626
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124795494
(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403168
(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401738
2-(2-methoxyethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98894775
2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155857370
1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 50980050
(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 125205857
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155854157
1-(2-methoxyethyl)-3-methyl-7-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 110267048

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97377635) is (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is COCCN1CC[C@H]2CN(Cc3ccncc3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is IXSRFVUINFNKKR-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-9-8-19-7-4-14-11-18(12-15(14)16(19)20)10-13-2-5-17-6-3-13/h2-3,5-6,14-15H,4,7-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 289.38 g/mol, XLogP of 1.01, 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-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97377635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).