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

C20H31N5O2 — CID 110262995

IUPAC1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCC(=O)N1CCc2nnc(C3CCCN3C(=O)CC3CCCCC3)n2CC1
InChIInChI=1S/C20H31N5O2/c1-15(26)23-11-9-18-21-22-20(25(18)13-12-23)17-8-5-10-24(17)19(27)14-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3
InChIKeyNPOXPVLKGDGQTE-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.32
Rot. Bonds3

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

1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 110262995) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone
PubChem CID110262995
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCC(=O)N1CCc2nnc(C3CCCN3C(=O)CC3CCCCC3)n2CC1
InChIInChI=1S/C20H31N5O2/c1-15(26)23-11-9-18-21-22-20(25(18)13-12-23)17-8-5-10-24(17)19(27)14-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3
InChIKeyNPOXPVLKGDGQTE-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-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone with MolForge

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Related Compounds

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanecarboxamide
CID 24246369
cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42892566
(4-butylcyclohexyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 42947528
cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
3-cyclohexyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 53516626
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
2-Cyclohexyl-1-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110196053
cyclohexyl-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110203958
2-cyclohexyl-1-{3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone
CID 110203980
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentanecarboxamide
CID 36439482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone (CID 110262995) is 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone is CC(=O)N1CCc2nnc(C3CCCN3C(=O)CC3CCCCC3)n2CC1.
What is the InChIKey of 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is NPOXPVLKGDGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15(26)23-11-9-18-21-22-20(25(18)13-12-23)17-8-5-10-24(17)19(27)14-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3.
What are the key properties of 1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
1-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-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-[2-(7-acetyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 110262995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).