8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

C18H27N5O2 — CID 131687894

IUPAC8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESCC(C)NC(=O)C1CN(C(=O)C2(C)CC=CCC2)Cc2ncnn2C1
InChIInChI=1S/C18H27N5O2/c1-13(2)21-16(24)14-9-22(11-15-19-12-20-23(15)10-14)17(25)18(3)7-5-4-6-8-18/h4-5,12-14H,6-11H2,1-3H3,(H,21,24)
InChIKeyUABOSRIDZSSPCE-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.51
Rot. Bonds3

About 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (PubChem CID 131687894) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.

Molecular Properties

Compound Name8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
PubChem CID131687894
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESCC(C)NC(=O)C1CN(C(=O)C2(C)CC=CCC2)Cc2ncnn2C1
InChIInChI=1S/C18H27N5O2/c1-13(2)21-16(24)14-9-22(11-15-19-12-20-23(15)10-14)17(25)18(3)7-5-4-6-8-18/h4-5,12-14H,6-11H2,1-3H3,(H,21,24)
InChIKeyUABOSRIDZSSPCE-UHFFFAOYSA-N
XLogP1.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide 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

8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
CID 131688951
8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
CID 131688936
(1-methylcyclohex-3-en-1-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689595
2-(azepan-1-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propanamide
CID 127374124
[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155870817
1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
CID 155870173
1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-4-methylpentan-1-one
CID 130214710
(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone;dihydrochloride
CID 163334523
ethyl 2-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonylamino)cyclohexyl]acetate
CID 154818610
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131697206
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1-methylcyclohex-3-ene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687886

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The IUPAC name of 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (CID 131687894) is 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.
What is the SMILES notation for 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The canonical SMILES for 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is CC(C)NC(=O)C1CN(C(=O)C2(C)CC=CCC2)Cc2ncnn2C1.
What is the InChIKey of 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The InChIKey is UABOSRIDZSSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(2)21-16(24)14-9-22(11-15-19-12-20-23(15)10-14)17(25)18(3)7-5-4-6-8-18/h4-5,12-14H,6-11H2,1-3H3,(H,21,24).
What are the key properties of 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is sourced from PubChem (CID 131687894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).