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

C18H22ClN3O — CID 162944220

IUPAC[5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccccc2Cl)CCC1CO
InChIInChI=1S/C18H22ClN3O/c1-21-16(13-23)8-10-22(11-14-5-2-3-7-17(14)19)12-15-6-4-9-20-18(15)21/h2-7,9,16,23H,8,10-13H2,1H3
InChIKeyLHQBSJTYBOYSFS-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.94
Rot. Bonds3

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

[5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 162944220) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID162944220
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name[5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccccc2Cl)CCC1CO
InChIInChI=1S/C18H22ClN3O/c1-21-16(13-23)8-10-22(11-14-5-2-3-7-17(14)19)12-15-6-4-9-20-18(15)21/h2-7,9,16,23H,8,10-13H2,1H3
InChIKeyLHQBSJTYBOYSFS-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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 162944220) is [5-[(2-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-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is CN1c2ncccc2CN(Cc2ccccc2Cl)CCC1CO.
What is the InChIKey of [5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is LHQBSJTYBOYSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-21-16(13-23)8-10-22(11-14-5-2-3-7-17(14)19)12-15-6-4-9-20-18(15)21/h2-7,9,16,23H,8,10-13H2,1H3.
What are the key properties of [5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[5-[(2-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-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 162944220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).