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

C17H19N3OS — CID 97403168

IUPAC(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(Cc3ccncc3)C[C@@H]2CCN1c1ccsc1
InChIInChI=1S/C17H19N3OS/c21-17-16-11-19(9-13-1-5-18-6-2-13)10-14(16)3-7-20(17)15-4-8-22-12-15/h1-2,4-6,8,12,14,16H,3,7,9-11H2/t14-,16-/m0/s1
InChIKeyDQPIREZCLOLGOW-HOCLYGCPSA-N
MW313.43 g/mol
LogP2.63
Rot. Bonds3

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

(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403168) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403168
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(Cc3ccncc3)C[C@@H]2CCN1c1ccsc1
InChIInChI=1S/C17H19N3OS/c21-17-16-11-19(9-13-1-5-18-6-2-13)10-14(16)3-7-20(17)15-4-8-22-12-15/h1-2,4-6,8,12,14,16H,3,7,9-11H2/t14-,16-/m0/s1
InChIKeyDQPIREZCLOLGOW-HOCLYGCPSA-N
XLogP2.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (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) is (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@H]2CN(Cc3ccncc3)C[C@@H]2CCN1c1ccsc1.
What is the InChIKey of (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is DQPIREZCLOLGOW-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17-16-11-19(9-13-1-5-18-6-2-13)10-14(16)3-7-20(17)15-4-8-22-12-15/h1-2,4-6,8,12,14,16H,3,7,9-11H2/t14-,16-/m0/s1.
What are the key properties of (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 313.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).