3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile

C24H30N4O — CID 74244746

IUPAC3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3(CCN(Cc4ccncc4)CC3)C(CO)C2)c1
InChIInChI=1S/C24H30N4O/c25-15-21-2-1-3-22(14-21)17-28-13-8-24(23(18-28)19-29)6-11-27(12-7-24)16-20-4-9-26-10-5-20/h1-5,9-10,14,23,29H,6-8,11-13,16-19H2
InChIKeyLYRKWIXKNPCYGK-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.05
Rot. Bonds5

About 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile

3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile (PubChem CID 74244746) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
PubChem CID74244746
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3(CCN(Cc4ccncc4)CC3)C(CO)C2)c1
InChIInChI=1S/C24H30N4O/c25-15-21-2-1-3-22(14-21)17-28-13-8-24(23(18-28)19-29)6-11-27(12-7-24)16-20-4-9-26-10-5-20/h1-5,9-10,14,23,29H,6-8,11-13,16-19H2
InChIKeyLYRKWIXKNPCYGK-UHFFFAOYSA-N
XLogP3.05
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 91925038
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CID 22495756
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
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3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
CID 71857280
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
CID 74237404
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile (CID 74244746) is 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC3(CCN(Cc4ccncc4)CC3)C(CO)C2)c1.
What is the InChIKey of 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile?
The InChIKey is LYRKWIXKNPCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c25-15-21-2-1-3-22(14-21)17-28-13-8-24(23(18-28)19-29)6-11-27(12-7-24)16-20-4-9-26-10-5-20/h1-5,9-10,14,23,29H,6-8,11-13,16-19H2.
What are the key properties of 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile?
3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile has a molecular weight of 390.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 74244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).