(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

C20H24N4O — CID 124795494

IUPAC(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
SMILESCc1cccc(CN2C[C@@H]3CCN(Cc4ccncc4)C(=O)[C@H]3C2)n1
InChIInChI=1S/C20H24N4O/c1-15-3-2-4-18(22-15)13-23-12-17-7-10-24(20(25)19(17)14-23)11-16-5-8-21-9-6-16/h2-6,8-9,17,19H,7,10-14H2,1H3/t17-,19-/m0/s1
InChIKeyRBMJOCSMYXWDIX-HKUYNNGSSA-N
MW336.44 g/mol
LogP2.27
Rot. Bonds4

About (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

(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 (PubChem CID 124795494) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124795494
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(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
SMILESCc1cccc(CN2C[C@@H]3CCN(Cc4ccncc4)C(=O)[C@H]3C2)n1
InChIInChI=1S/C20H24N4O/c1-15-3-2-4-18(22-15)13-23-12-17-7-10-24(20(25)19(17)14-23)11-16-5-8-21-9-6-16/h2-6,8-9,17,19H,7,10-14H2,1H3/t17-,19-/m0/s1
InChIKeyRBMJOCSMYXWDIX-HKUYNNGSSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124797364
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124815355
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 155843818
2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
CID 155837766
(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403095
6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282
(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
1-[(6-methyl-2-pyridinyl)methyl]imidazolidin-2-one
CID 115370613

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CN2C[C@@H]3CCN(Cc4ccncc4)C(=O)[C@H]3C2)n1.
What is the InChIKey of (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?
The InChIKey is RBMJOCSMYXWDIX-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-3-2-4-18(22-15)13-23-12-17-7-10-24(20(25)19(17)14-23)11-16-5-8-21-9-6-16/h2-6,8-9,17,19H,7,10-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).