2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C22H36N4O — CID 162628784

IUPAC2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCC1=C(CCN2CCc3nc(C4CCOCC4)nn3CC2)C(C)(C)CCC1
InChIInChI=1S/C22H36N4O/c1-17-5-4-10-22(2,3)19(17)6-11-25-12-7-20-23-21(24-26(20)14-13-25)18-8-15-27-16-9-18/h18H,4-16H2,1-3H3
InChIKeyNIGYDNXILWTPRW-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.95
Rot. Bonds4

About 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162628784) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162628784
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCC1=C(CCN2CCc3nc(C4CCOCC4)nn3CC2)C(C)(C)CCC1
InChIInChI=1S/C22H36N4O/c1-17-5-4-10-22(2,3)19(17)6-11-25-12-7-20-23-21(24-26(20)14-13-25)18-8-15-27-16-9-18/h18H,4-16H2,1-3H3
InChIKeyNIGYDNXILWTPRW-UHFFFAOYSA-N
XLogP3.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine with MolForge

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Related Compounds

3-(tetrahydro-2-furanyl)-7-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45185630
N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 126466959
7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162635567

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162628784) is 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is CC1=C(CCN2CCc3nc(C4CCOCC4)nn3CC2)C(C)(C)CCC1.
What is the InChIKey of 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is NIGYDNXILWTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-17-5-4-10-22(2,3)19(17)6-11-25-12-7-20-23-21(24-26(20)14-13-25)18-8-15-27-16-9-18/h18H,4-16H2,1-3H3.
What are the key properties of 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 372.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162628784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).