2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H31N3O2 — CID 72880029

IUPAC2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CCC(N2CC3(CCC2=O)CCN(C(=O)Cc2ccccc2)CC3)C1
InChIInChI=1S/C22H31N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-20(25)26)10-13-24(14-11-22)21(27)15-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
InChIKeyKHUMVQALJGNUFU-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.16
Rot. Bonds3

About 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72880029) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72880029
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CCC(N2CC3(CCC2=O)CCN(C(=O)Cc2ccccc2)CC3)C1
InChIInChI=1S/C22H31N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-20(25)26)10-13-24(14-11-22)21(27)15-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
InChIKeyKHUMVQALJGNUFU-UHFFFAOYSA-N
XLogP2.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97117386
2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97155669
9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72903419
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
2-(1-methylpyrrolidin-3-yl)-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936878
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137091
9-(5-methyl-1H-pyrazole-3-carbonyl)-2-[(3R)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113035
9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72849996
9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72857885
1-(2-azaspiro[4.5]decan-2-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633604
2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72923432

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72880029) is 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one is CN1CCC(N2CC3(CCC2=O)CCN(C(=O)Cc2ccccc2)CC3)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KHUMVQALJGNUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-20(25)26)10-13-24(14-11-22)21(27)15-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 369.51 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72880029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).