[5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

C18H22ClN3O — CID 162792769

IUPAC[5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccc(Cl)cc2)CCC1CO
InChIInChI=1S/C18H22ClN3O/c1-21-17(13-23)8-10-22(11-14-4-6-16(19)7-5-14)12-15-3-2-9-20-18(15)21/h2-7,9,17,23H,8,10-13H2,1H3
InChIKeyMAPRVEXEZKSTAR-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.94
Rot. Bonds3

About [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

[5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 162792769) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID162792769
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name[5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccc(Cl)cc2)CCC1CO
InChIInChI=1S/C18H22ClN3O/c1-21-17(13-23)8-10-22(11-14-4-6-16(19)7-5-14)12-15-3-2-9-20-18(15)21/h2-7,9,17,23H,8,10-13H2,1H3
InChIKeyMAPRVEXEZKSTAR-UHFFFAOYSA-N
XLogP2.94
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol 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-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 162792769) is [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is CN1c2ncccc2CN(Cc2ccc(Cl)cc2)CCC1CO.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is MAPRVEXEZKSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-21-17(13-23)8-10-22(11-14-4-6-16(19)7-5-14)12-15-3-2-9-20-18(15)21/h2-7,9,17,23H,8,10-13H2,1H3.
What are the key properties of [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 331.85 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 162792769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).