5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide

C23H36N6O2 — CID 126466828

IUPAC5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide
SMILESCC1=C(CCN2CCc3nnc(CNC(=O)C4CCC(=O)N4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C23H36N6O2/c1-16-5-4-10-23(2,3)17(16)8-11-28-12-9-19-26-27-20(29(19)14-13-28)15-24-22(31)18-6-7-21(30)25-18/h18H,4-15H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyFTSVAPZLUJOHMG-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.95
Rot. Bonds6

About 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide

5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide (PubChem CID 126466828) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide
PubChem CID126466828
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide
SMILESCC1=C(CCN2CCc3nnc(CNC(=O)C4CCC(=O)N4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C23H36N6O2/c1-16-5-4-10-23(2,3)17(16)8-11-28-12-9-19-26-27-20(29(19)14-13-28)15-24-22(31)18-6-7-21(30)25-18/h18H,4-15H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyFTSVAPZLUJOHMG-UHFFFAOYSA-N
XLogP1.95
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide (CID 126466828) is 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide is CC1=C(CCN2CCc3nnc(CNC(=O)C4CCC(=O)N4)n3CC2)C(C)(C)CCC1.
What is the InChIKey of 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FTSVAPZLUJOHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-16-5-4-10-23(2,3)17(16)8-11-28-12-9-19-26-27-20(29(19)14-13-28)15-24-22(31)18-6-7-21(30)25-18/h18H,4-15H2,1-3H3,(H,24,31)(H,25,30).
What are the key properties of 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide?
5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[[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]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126466828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).