1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one

C23H22N4O2 — CID 131672208

IUPAC1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
SMILESCc1cccc(C(=O)N2CCC3(CCn4c3nnc(-c3ccccc3)c4=O)C2)c1
InChIInChI=1S/C23H22N4O2/c1-16-6-5-9-18(14-16)20(28)26-12-10-23(15-26)11-13-27-21(29)19(24-25-22(23)27)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
InChIKeyDOAVFFREUNTLPH-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.80
Rot. Bonds2

About 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one

1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one (PubChem CID 131672208) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
PubChem CID131672208
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
SMILESCc1cccc(C(=O)N2CCC3(CCn4c3nnc(-c3ccccc3)c4=O)C2)c1
InChIInChI=1S/C23H22N4O2/c1-16-6-5-9-18(14-16)20(28)26-12-10-23(15-26)11-13-27-21(29)19(24-25-22(23)27)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
InChIKeyDOAVFFREUNTLPH-UHFFFAOYSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
7-(3-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996277
(3R)-1-benzoyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92561151
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
[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 155992013
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
2,7-diazaspiro[4.4]nonan-2-yl-(3-methylphenyl)methanone
CID 82038241
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
1,3-dimethyl-8-(3-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27377653
(3-methylphenyl)-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395665
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one (CID 131672208) is 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one is Cc1cccc(C(=O)N2CCC3(CCn4c3nnc(-c3ccccc3)c4=O)C2)c1.
What is the InChIKey of 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The InChIKey is DOAVFFREUNTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16-6-5-9-18(14-16)20(28)26-12-10-23(15-26)11-13-27-21(29)19(24-25-22(23)27)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one has a molecular weight of 386.46 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one is sourced from PubChem (CID 131672208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).