2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H31N3O3 — CID 97141482

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CCc1ccncc1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
InChIInChI=1S/C22H31N3O3/c26-20(4-3-18-6-11-23-12-7-18)24-13-9-22(10-14-24)8-5-21(27)25(17-22)16-19-2-1-15-28-19/h6-7,11-12,19H,1-5,8-10,13-17H2/t19-/m0/s1
InChIKeyGHCGRGRPPNYSKG-IBGZPJMESA-N
MW385.51 g/mol
LogP2.42
Rot. Bonds5

About 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97141482) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97141482
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CCc1ccncc1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
InChIInChI=1S/C22H31N3O3/c26-20(4-3-18-6-11-23-12-7-18)24-13-9-22(10-14-24)8-5-21(27)25(17-22)16-19-2-1-15-28-19/h6-7,11-12,19H,1-5,8-10,13-17H2/t19-/m0/s1
InChIKeyGHCGRGRPPNYSKG-IBGZPJMESA-N
XLogP2.42
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72921048
9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128034
9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040
2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 86284128
9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936680
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97129189
9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97154689
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
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-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97141482) is 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C(CCc1ccncc1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GHCGRGRPPNYSKG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N3O3/c26-20(4-3-18-6-11-23-12-7-18)24-13-9-22(10-14-24)8-5-21(27)25(17-22)16-19-2-1-15-28-19/h6-7,11-12,19H,1-5,8-10,13-17H2/t19-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 385.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97141482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).