5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C23H27N5O — CID 51360931

IUPAC5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(CN2Cc3cc(N4CCCCC4)ccc3-n3nncc3C2)cc1
InChIInChI=1S/C23H27N5O/c1-29-22-8-5-18(6-9-22)15-26-16-19-13-20(27-11-3-2-4-12-27)7-10-23(19)28-21(17-26)14-24-25-28/h5-10,13-14H,2-4,11-12,15-17H2,1H3
InChIKeyAYLNOFQLQYQYBX-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.78
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360931) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360931
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(CN2Cc3cc(N4CCCCC4)ccc3-n3nncc3C2)cc1
InChIInChI=1S/C23H27N5O/c1-29-22-8-5-18(6-9-22)15-26-16-19-13-20(27-11-3-2-4-12-27)7-10-23(19)28-21(17-26)14-24-25-28/h5-10,13-14H,2-4,11-12,15-17H2,1H3
InChIKeyAYLNOFQLQYQYBX-UHFFFAOYSA-N
XLogP3.78
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine 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 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360931) is 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is COc1ccc(CN2Cc3cc(N4CCCCC4)ccc3-n3nncc3C2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is AYLNOFQLQYQYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-29-22-8-5-18(6-9-22)15-26-16-19-13-20(27-11-3-2-4-12-27)7-10-23(19)28-21(17-26)14-24-25-28/h5-10,13-14H,2-4,11-12,15-17H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 389.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).