N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

C20H33N5O2 — CID 126462127

IUPACN-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCC(C)=CCN1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C20H33N5O2/c1-14(2)5-8-24-9-6-17-22-23-19(25(17)11-10-24)18(15(3)4)21-20(26)16-7-12-27-13-16/h5,15-16,18H,6-13H2,1-4H3,(H,21,26)
InChIKeyYDCADGOBYRQJTG-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.95
Rot. Bonds6

About N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (PubChem CID 126462127) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
PubChem CID126462127
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCC(C)=CCN1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C20H33N5O2/c1-14(2)5-8-24-9-6-17-22-23-19(25(17)11-10-24)18(15(3)4)21-20(26)16-7-12-27-13-16/h5,15-16,18H,6-13H2,1-4H3,(H,21,26)
InChIKeyYDCADGOBYRQJTG-UHFFFAOYSA-N
XLogP1.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The IUPAC name of N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (CID 126462127) is N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The canonical SMILES for N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is CC(C)=CCN1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1.
What is the InChIKey of N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The InChIKey is YDCADGOBYRQJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-14(2)5-8-24-9-6-17-22-23-19(25(17)11-10-24)18(15(3)4)21-20(26)16-7-12-27-13-16/h5,15-16,18H,6-13H2,1-4H3,(H,21,26).
What are the key properties of N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is sourced from PubChem (CID 126462127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).