3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C21H34N4O — CID 45185630

IUPAC3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC1=C(CCN2CCc3nnc(C4CCCO4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C21H34N4O/c1-16-6-4-10-21(2,3)17(16)8-11-24-12-9-19-22-23-20(25(19)14-13-24)18-7-5-15-26-18/h18H,4-15H2,1-3H3
InChIKeyZRWVTIFFOYXTDK-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.90
Rot. Bonds4

About 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 45185630) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID45185630
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC1=C(CCN2CCc3nnc(C4CCCO4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C21H34N4O/c1-16-6-4-10-21(2,3)17(16)8-11-24-12-9-19-22-23-20(25(19)14-13-24)18-7-5-15-26-18/h18H,4-15H2,1-3H3
InChIKeyZRWVTIFFOYXTDK-UHFFFAOYSA-N
XLogP3.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 45185630) is 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC1=C(CCN2CCc3nnc(C4CCCO4)n3CC2)C(C)(C)CCC1.
What is the InChIKey of 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is ZRWVTIFFOYXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-16-6-4-10-21(2,3)17(16)8-11-24-12-9-19-22-23-20(25(19)14-13-24)18-7-5-15-26-18/h18H,4-15H2,1-3H3.
What are the key properties of 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 358.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 45185630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).