4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C20H27N3O2 — CID 70782249

IUPAC4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)cc1
InChIInChI=1S/C20H27N3O2/c21-14-17-2-4-18(5-3-17)15-22-11-8-20(9-12-22)7-6-19(25)23(16-20)10-1-13-24/h2-5,24H,1,6-13,15-16H2
InChIKeyANNDUWFZMBGOOC-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.15
Rot. Bonds5

About 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 70782249) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID70782249
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)cc1
InChIInChI=1S/C20H27N3O2/c21-14-17-2-4-18(5-3-17)15-22-11-8-20(9-12-22)7-6-19(25)23(16-20)10-1-13-24/h2-5,24H,1,6-13,15-16H2
InChIKeyANNDUWFZMBGOOC-UHFFFAOYSA-N
XLogP2.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571
2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70757156
2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926826
9-[(2,3-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70781347
4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
CID 70753605
8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
2-(3-methoxypropyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70778884
(6R)-8-[(4-ethoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576588
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130
2-(3-hydroxypropyl)-9-(1H-imidazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70756706
(6R)-2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580737

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 70782249) is 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)cc1.
What is the InChIKey of 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is ANNDUWFZMBGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c21-14-17-2-4-18(5-3-17)15-22-11-8-20(9-12-22)7-6-19(25)23(16-20)10-1-13-24/h2-5,24H,1,6-13,15-16H2.
What are the key properties of 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 70782249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).