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

C18H22ClN3O — CID 75529222

IUPAC[(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccccc2Cl)CC[C@H]1CO
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/t16-/m0/s1
InChIKeyLHQBSJTYBOYSFS-INIZCTEOSA-N
MW331.85 g/mol
LogP2.94
Rot. Bonds3

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

[(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529222) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529222
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name[(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccccc2Cl)CC[C@H]1CO
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/t16-/m0/s1
InChIKeyLHQBSJTYBOYSFS-INIZCTEOSA-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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Related Compounds

[(2S)-5-[(3-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529223
[5-(cyclopropylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 162804606
[(2S)-1-methyl-5-propan-2-yl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529233
[1-methyl-5-(oxan-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 162792765
4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile
CID 75529290
[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529281
[(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 100654194
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900561
[1-[3-(aminomethyl)-2-pyridinyl]piperidin-2-yl]methanol
CID 61407036
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
[1-[3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 61411243
3-[[3-(2-chlorophenoxy)pyrrolidin-1-yl]methyl]-2-methylpyridine
CID 126774849

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529222) is [(2S)-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 [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is CN1c2ncccc2CN(Cc2ccccc2Cl)CC[C@H]1CO.
What is the InChIKey of [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is LHQBSJTYBOYSFS-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of [(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-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 [(2S)-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 75529222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).