9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one

C22H33N3O2 — CID 97137091

IUPAC9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(CN2CCC3(CCC(=O)N([C@H]4CCN(C)C4)C3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-21(25)26)10-13-24(14-11-22)15-18-3-5-20(27-2)6-4-18/h3-6,19H,7-17H2,1-2H3/t19-/m0/s1
InChIKeyXCICATBMCQUHRB-IBGZPJMESA-N
MW371.53 g/mol
LogP2.60
Rot. Bonds4

About 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one

9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97137091) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97137091
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(CN2CCC3(CCC(=O)N([C@H]4CCN(C)C4)C3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-21(25)26)10-13-24(14-11-22)15-18-3-5-20(27-2)6-4-18/h3-6,19H,7-17H2,1-2H3/t19-/m0/s1
InChIKeyXCICATBMCQUHRB-IBGZPJMESA-N
XLogP2.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97281170
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
9-(3-methoxypyrazin-2-yl)-2-[(3R)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128159
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72880029
1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]azepan-2-one
CID 134794419
9-(3,6-dimethylpyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72897842
9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72857885
2-(cyclopropylmethyl)-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70779908
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
(3R)-3-(methoxymethyl)-8-[(4-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
CID 97476268
9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72903419
2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97155669

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97137091) is 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one is COc1ccc(CN2CCC3(CCC(=O)N([C@H]4CCN(C)C4)C3)CC2)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XCICATBMCQUHRB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-21(25)26)10-13-24(14-11-22)15-18-3-5-20(27-2)6-4-18/h3-6,19H,7-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 371.53 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97137091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).