1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one

C22H32N2O — CID 45215492

IUPAC1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1
InChIInChI=1S/C22H32N2O/c1-4-6-21(25)24-14-12-22(17-24)11-5-13-23(16-22)15-19-7-9-20(10-8-19)18(2)3/h4,7-10,18H,1,5-6,11-17H2,2-3H3
InChIKeyAVQDWWJDWXOOHA-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.20
Rot. Bonds5

About 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one

1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one (PubChem CID 45215492) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
PubChem CID45215492
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1
InChIInChI=1S/C22H32N2O/c1-4-6-21(25)24-14-12-22(17-24)11-5-13-23(16-22)15-19-7-9-20(10-8-19)18(2)3/h4,7-10,18H,1,5-6,11-17H2,2-3H3
InChIKeyAVQDWWJDWXOOHA-UHFFFAOYSA-N
XLogP4.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 126438744
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45229052
3H-benzimidazol-5-yl-[(5S)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42289303
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45249596
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56702363
1-[(5S)-9-[(3-ethenylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-methoxyethanone
CID 95211406
2-pent-3-enoyl-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 171153354
(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126448713
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 42290063
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
The IUPAC name of 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one (CID 45215492) is 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one is C=CCC(=O)N1CCC2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1.
What is the InChIKey of 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
The InChIKey is AVQDWWJDWXOOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-4-6-21(25)24-14-12-22(17-24)11-5-13-23(16-22)15-19-7-9-20(10-8-19)18(2)3/h4,7-10,18H,1,5-6,11-17H2,2-3H3.
What are the key properties of 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one has a molecular weight of 340.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one is sourced from PubChem (CID 45215492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).