1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

C21H22N6O2 — CID 131669945

IUPAC1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1Cc1ccncc1)C1(CCN(Cc3cccnc3)C1)CC2
InChIInChI=1S/C21H22N6O2/c28-18-19(29)27(14-16-3-8-22-9-4-16)24-20-21(6-11-26(18)20)5-10-25(15-21)13-17-2-1-7-23-12-17/h1-4,7-9,12H,5-6,10-11,13-15H2
InChIKeyIGXRUDCVNIAOEI-UHFFFAOYSA-N
MW390.45 g/mol
LogP0.79
Rot. Bonds4

About 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (PubChem CID 131669945) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
PubChem CID131669945
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1Cc1ccncc1)C1(CCN(Cc3cccnc3)C1)CC2
InChIInChI=1S/C21H22N6O2/c28-18-19(29)27(14-16-3-8-22-9-4-16)24-20-21(6-11-26(18)20)5-10-25(15-21)13-17-2-1-7-23-12-17/h1-4,7-9,12H,5-6,10-11,13-15H2
InChIKeyIGXRUDCVNIAOEI-UHFFFAOYSA-N
XLogP0.79
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 171693231
1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669964
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669953
1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155830655
1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669940
2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 171693226
1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669950
1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131672500
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851162
11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
CID 131670371
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
(5S)-2-(pyridin-3-ylmethyl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490108

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (CID 131669945) is 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is O=c1c(=O)n2c(nn1Cc1ccncc1)C1(CCN(Cc3cccnc3)C1)CC2.
What is the InChIKey of 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The InChIKey is IGXRUDCVNIAOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-18-19(29)27(14-16-3-8-22-9-4-16)24-20-21(6-11-26(18)20)5-10-25(15-21)13-17-2-1-7-23-12-17/h1-4,7-9,12H,5-6,10-11,13-15H2.
What are the key properties of 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione has a molecular weight of 390.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131669945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).