2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C19H28N4O — CID 75870724

IUPAC2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1C=CCC1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C19H28N4O/c24-18(13-15-7-3-4-8-15)22-11-6-9-16(14-22)19-21-20-17-10-2-1-5-12-23(17)19/h3,7,15-16H,1-2,4-6,8-14H2
InChIKeyWOMRDQUGVACEBU-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.07
Rot. Bonds3

About 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 75870724) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID75870724
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1C=CCC1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C19H28N4O/c24-18(13-15-7-3-4-8-15)22-11-6-9-16(14-22)19-21-20-17-10-2-1-5-12-23(17)19/h3,7,15-16H,1-2,4-6,8-14H2
InChIKeyWOMRDQUGVACEBU-UHFFFAOYSA-N
XLogP3.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51308003
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
2-[4-(2-methylpropyl)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003141
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 55488443
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
1-(3-aminopiperidin-1-yl)-2-cyclopent-2-en-1-ylethanone
CID 61297208

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 75870724) is 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is O=C(CC1C=CCC1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is WOMRDQUGVACEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c24-18(13-15-7-3-4-8-15)22-11-6-9-16(14-22)19-21-20-17-10-2-1-5-12-23(17)19/h3,7,15-16H,1-2,4-6,8-14H2.
What are the key properties of 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 328.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 75870724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).