4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid

C20H28N2O4 — CID 70753605

IUPAC4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC3(CCC(=O)N(CCCO)C3)C2)cc1
InChIInChI=1S/C20H28N2O4/c23-12-2-11-22-15-20(9-7-18(22)24)8-1-10-21(14-20)13-16-3-5-17(6-4-16)19(25)26/h3-6,23H,1-2,7-15H2,(H,25,26)
InChIKeyRXXVIRCVEFJEMU-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.97
Rot. Bonds6

About 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid

4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid (PubChem CID 70753605) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
PubChem CID70753605
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC3(CCC(=O)N(CCCO)C3)C2)cc1
InChIInChI=1S/C20H28N2O4/c23-12-2-11-22-15-20(9-7-18(22)24)8-1-10-21(14-20)13-16-3-5-17(6-4-16)19(25)26/h3-6,23H,1-2,7-15H2,(H,25,26)
InChIKeyRXXVIRCVEFJEMU-UHFFFAOYSA-N
XLogP1.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
(6R)-2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580737
(6R)-8-[(4-ethoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576588
(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96578434
8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70784758
4-[[(6R)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzamide
CID 97141995
8-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70740150
8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70725865
(6S)-2-(3-hydroxypropyl)-8-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97041617
(6S)-2-benzyl-8-[(4-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95872077
(6R)-8-(4-hydroxybenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579498
2-(2-hydroxyethyl)-8-[(4-pyrazol-1-ylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70741090

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid (CID 70753605) is 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCCC3(CCC(=O)N(CCCO)C3)C2)cc1.
What is the InChIKey of 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid?
The InChIKey is RXXVIRCVEFJEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-12-2-11-22-15-20(9-7-18(22)24)8-1-10-21(14-20)13-16-3-5-17(6-4-16)19(25)26/h3-6,23H,1-2,7-15H2,(H,25,26).
What are the key properties of 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid?
4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid is sourced from PubChem (CID 70753605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).