9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C23H32N2O4 — CID 97128034

IUPAC9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(Cc1ccc(CO)cc1)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1
InChIInChI=1S/C23H32N2O4/c26-16-19-5-3-18(4-6-19)14-22(28)24-11-9-23(10-12-24)8-7-21(27)25(17-23)15-20-2-1-13-29-20/h3-6,20,26H,1-2,7-17H2/t20-/m1/s1
InChIKeyLHCDOOUJOCFFFV-HXUWFJFHSA-N
MW400.52 g/mol
LogP2.13
Rot. Bonds5

About 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97128034) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97128034
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(Cc1ccc(CO)cc1)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1
InChIInChI=1S/C23H32N2O4/c26-16-19-5-3-18(4-6-19)14-22(28)24-11-9-23(10-12-24)8-7-21(27)25(17-23)15-20-2-1-13-29-20/h3-6,20,26H,1-2,7-17H2/t20-/m1/s1
InChIKeyLHCDOOUJOCFFFV-HXUWFJFHSA-N
XLogP2.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72921048
2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97141482
1-[2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]pyrimidine-2,4-dione
CID 72853609
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123761
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962
2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72923432
9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72891706
9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97128034) is 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C(Cc1ccc(CO)cc1)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1.
What is the InChIKey of 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LHCDOOUJOCFFFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N2O4/c26-16-19-5-3-18(4-6-19)14-22(28)24-11-9-23(10-12-24)8-7-21(27)25(17-23)15-20-2-1-13-29-20/h3-6,20,26H,1-2,7-17H2/t20-/m1/s1.
What are the key properties of 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 400.52 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97128034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).