2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one

C21H29N5O2 — CID 70705389

IUPAC2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC(=O)N2CCCN3CCC[C@H]3C2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H29N5O2/c1-17-22-26(21(28)25(17)14-10-18-7-3-2-4-8-18)16-20(27)24-13-6-12-23-11-5-9-19(23)15-24/h2-4,7-8,19H,5-6,9-16H2,1H3/t19-/m0/s1
InChIKeyOTURWGDTHGRILK-IBGZPJMESA-N
MW383.50 g/mol
LogP1.29
Rot. Bonds5

About 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one

2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one (PubChem CID 70705389) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
PubChem CID70705389
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC(=O)N2CCCN3CCC[C@H]3C2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H29N5O2/c1-17-22-26(21(28)25(17)14-10-18-7-3-2-4-8-18)16-20(27)24-13-6-12-23-11-5-9-19(23)15-24/h2-4,7-8,19H,5-6,9-16H2,1H3/t19-/m0/s1
InChIKeyOTURWGDTHGRILK-IBGZPJMESA-N
XLogP1.29
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70759488
5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70750016
N-(4-hydroxycyclohexyl)-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
CID 70736244
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-phenylpiperidin-1-yl)ethanone
CID 77083575
5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70781386
6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 95063449
1-[(3R)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-5-phenylpentan-1-one
CID 26316227
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324412
4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110085990
4-methyl-3-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 86823313

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one (CID 70705389) is 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one is Cc1nn(CC(=O)N2CCCN3CCC[C@H]3C2)c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The InChIKey is OTURWGDTHGRILK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N5O2/c1-17-22-26(21(28)25(17)14-10-18-7-3-2-4-8-18)16-20(27)24-13-6-12-23-11-5-9-19(23)15-24/h2-4,7-8,19H,5-6,9-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one has a molecular weight of 383.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 70705389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).