(3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C17H19N5O — CID 97403111

IUPAC(3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1ccc(N2C[C@H]3CCN(c4cccnc4)C(=O)[C@@H]3C2)nn1
InChIInChI=1S/C17H19N5O/c1-12-4-5-16(20-19-12)21-10-13-6-8-22(17(23)15(13)11-21)14-3-2-7-18-9-14/h2-5,7,9,13,15H,6,8,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyZRFBJJSIBVXPMB-UKRRQHHQSA-N
MW309.37 g/mol
LogP1.67
Rot. Bonds2

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

(3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403111) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403111
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1ccc(N2C[C@H]3CCN(c4cccnc4)C(=O)[C@@H]3C2)nn1
InChIInChI=1S/C17H19N5O/c1-12-4-5-16(20-19-12)21-10-13-6-8-22(17(23)15(13)11-21)14-3-2-7-18-9-14/h2-5,7,9,13,15H,6,8,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyZRFBJJSIBVXPMB-UKRRQHHQSA-N
XLogP1.67
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-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 (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403111) is (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1ccc(N2C[C@H]3CCN(c4cccnc4)C(=O)[C@@H]3C2)nn1.
What is the InChIKey of (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ZRFBJJSIBVXPMB-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-4-5-16(20-19-12)21-10-13-6-8-22(17(23)15(13)11-21)14-3-2-7-18-9-14/h2-5,7,9,13,15H,6,8,10-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 309.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(6-methylpyridazin-3-yl)-5-pyridin-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).