1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone

C20H31N5O2 — CID 110263054

IUPAC1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone
SMILESCC(=O)N1CCCC1c1nnc2n1CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C20H31N5O2/c1-15(26)24-10-5-8-17(24)20-22-21-18-9-11-23(12-13-25(18)20)19(27)14-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3
InChIKeyGNZFJJPZYNBXFG-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.32
Rot. Bonds3

About 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone

1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone (PubChem CID 110263054) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone
PubChem CID110263054
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone
SMILESCC(=O)N1CCCC1c1nnc2n1CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C20H31N5O2/c1-15(26)24-10-5-8-17(24)20-22-21-18-9-11-23(12-13-25(18)20)19(27)14-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3
InChIKeyGNZFJJPZYNBXFG-UHFFFAOYSA-N
XLogP2.32
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone (CID 110263054) is 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone is CC(=O)N1CCCC1c1nnc2n1CCN(C(=O)CC1CCCCC1)CC2.
What is the InChIKey of 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone?
The InChIKey is GNZFJJPZYNBXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15(26)24-10-5-8-17(24)20-22-21-18-9-11-23(12-13-25(18)20)19(27)14-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3.
What are the key properties of 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone?
1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone has a molecular weight of 373.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-cyclohexylethanone is sourced from PubChem (CID 110263054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).