3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one

C18H20N6OS — CID 131669675

IUPAC3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
SMILESCn1ccnc1-c1nnc2n(c1=O)CCC21CCN(Cc2cccs2)C1
InChIInChI=1S/C18H20N6OS/c1-22-9-6-19-15(22)14-16(25)24-8-5-18(17(24)21-20-14)4-7-23(12-18)11-13-3-2-10-26-13/h2-3,6,9-10H,4-5,7-8,11-12H2,1H3
InChIKeyNIVLVTSUDHXCKK-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.65
Rot. Bonds3

About 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one

3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one (PubChem CID 131669675) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
PubChem CID131669675
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
SMILESCn1ccnc1-c1nnc2n(c1=O)CCC21CCN(Cc2cccs2)C1
InChIInChI=1S/C18H20N6OS/c1-22-9-6-19-15(22)14-16(25)24-8-5-18(17(24)21-20-14)4-7-23(12-18)11-13-3-2-10-26-13/h2-3,6,9-10H,4-5,7-8,11-12H2,1H3
InChIKeyNIVLVTSUDHXCKK-UHFFFAOYSA-N
XLogP1.65
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid
CID 155860833
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
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
3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
CID 131672222
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
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
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide
CID 131671177
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155824896
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131657386
3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
CID 171696466

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The IUPAC name of 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one (CID 131669675) is 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one is Cn1ccnc1-c1nnc2n(c1=O)CCC21CCN(Cc2cccs2)C1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The InChIKey is NIVLVTSUDHXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-22-9-6-19-15(22)14-16(25)24-8-5-18(17(24)21-20-14)4-7-23(12-18)11-13-3-2-10-26-13/h2-3,6,9-10H,4-5,7-8,11-12H2,1H3.
What are the key properties of 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one has a molecular weight of 368.47 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one is sourced from PubChem (CID 131669675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).