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

C18H29N5O — CID 42481913

IUPACN-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESC/C=C(\C)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C18H29N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h3,15H,4-13H2,1-2H3,(H,19,24)/b14-3+
InChIKeyUQIAMEBMYFSTIS-LZWSPWQCSA-N
MW331.46 g/mol
LogP1.56
Rot. Bonds6

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

N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 42481913) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID42481913
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESC/C=C(\C)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C18H29N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h3,15H,4-13H2,1-2H3,(H,19,24)/b14-3+
InChIKeyUQIAMEBMYFSTIS-LZWSPWQCSA-N
XLogP1.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide 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 N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (CID 42481913) is N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is C/C=C(\C)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1.
What is the InChIKey of N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is UQIAMEBMYFSTIS-LZWSPWQCSA-N. The full InChI is InChI=1S/C18H29N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h3,15H,4-13H2,1-2H3,(H,19,24)/b14-3+.
What are the key properties of N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 331.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42481913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).