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

C19H22N4O — CID 75529290

IUPAC4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile
SMILESCN1c2cccnc2CN(Cc2ccc(C#N)cc2)CC[C@H]1CO
InChIInChI=1S/C19H22N4O/c1-22-17(14-24)8-10-23(13-18-19(22)3-2-9-21-18)12-16-6-4-15(11-20)5-7-16/h2-7,9,17,24H,8,10,12-14H2,1H3/t17-/m0/s1
InChIKeyHODYDSCQLDLHLR-KRWDZBQOSA-N
MW322.41 g/mol
LogP2.16
Rot. Bonds3

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

4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile (PubChem CID 75529290) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile
PubChem CID75529290
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile
SMILESCN1c2cccnc2CN(Cc2ccc(C#N)cc2)CC[C@H]1CO
InChIInChI=1S/C19H22N4O/c1-22-17(14-24)8-10-23(13-18-19(22)3-2-9-21-18)12-16-6-4-15(11-20)5-7-16/h2-7,9,17,24H,8,10,12-14H2,1H3/t17-/m0/s1
InChIKeyHODYDSCQLDLHLR-KRWDZBQOSA-N
XLogP2.16
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
CID 162793100
[(2S)-5-[(3-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529223
[(2S)-5-[(2-chlorophenyl)methyl]-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529222
4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 165433162
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
[5-(cyclopropylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 162804606
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
[5-[(4-fluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 162809588
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile (CID 75529290) is 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile is CN1c2cccnc2CN(Cc2ccc(C#N)cc2)CC[C@H]1CO.
What is the InChIKey of 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile?
The InChIKey is HODYDSCQLDLHLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4O/c1-22-17(14-24)8-10-23(13-18-19(22)3-2-9-21-18)12-16-6-4-15(11-20)5-7-16/h2-7,9,17,24H,8,10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile?
4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(hydroxymethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 75529290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).