3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

C17H29N5O2 — CID 45206739

IUPAC3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(CC=C(C)C)CC2
InChIInChI=1S/C17H29N5O2/c1-13(2)5-8-21-9-6-15-19-20-17(22(15)11-10-21)14(3)18-16(23)7-12-24-4/h5,14H,6-12H2,1-4H3,(H,18,23)
InChIKeyXCDVNBQKVDBZMX-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.32
Rot. Bonds7

About 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 45206739) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID45206739
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(CC=C(C)C)CC2
InChIInChI=1S/C17H29N5O2/c1-13(2)5-8-21-9-6-15-19-20-17(22(15)11-10-21)14(3)18-16(23)7-12-24-4/h5,14H,6-12H2,1-4H3,(H,18,23)
InChIKeyXCDVNBQKVDBZMX-UHFFFAOYSA-N
XLogP1.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The IUPAC name of 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 45206739) is 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is COCCC(=O)NC(C)c1nnc2n1CCN(CC=C(C)C)CC2.
What is the InChIKey of 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is XCDVNBQKVDBZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(2)5-8-21-9-6-15-19-20-17(22(15)11-10-21)14(3)18-16(23)7-12-24-4/h5,14H,6-12H2,1-4H3,(H,18,23).
What are the key properties of 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 335.45 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 45206739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).