8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

C22H31N3O3 — CID 67165239

IUPAC8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)Cc1cccc(OC)c1)CC2
InChIInChI=1S/C22H31N3O3/c1-5-11-25-21(27)20(16(2)3)23-22(25)9-12-24(13-10-22)19(26)15-17-7-6-8-18(14-17)28-4/h5-8,14,16,20,23H,1,9-13,15H2,2-4H3
InChIKeyDPHGSGJVUAFVMM-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.20
Rot. Bonds6

About 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67165239) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67165239
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)Cc1cccc(OC)c1)CC2
InChIInChI=1S/C22H31N3O3/c1-5-11-25-21(27)20(16(2)3)23-22(25)9-12-24(13-10-22)19(26)15-17-7-6-8-18(14-17)28-4/h5-8,14,16,20,23H,1,9-13,15H2,2-4H3
InChIKeyDPHGSGJVUAFVMM-UHFFFAOYSA-N
XLogP2.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823717
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51093616
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 97475946
(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97438896
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone
CID 97458931
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
1-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanone
CID 119400816
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 67165239) is 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)Cc1cccc(OC)c1)CC2.
What is the InChIKey of 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is DPHGSGJVUAFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-11-25-21(27)20(16(2)3)23-22(25)9-12-24(13-10-22)19(26)15-17-7-6-8-18(14-17)28-4/h5-8,14,16,20,23H,1,9-13,15H2,2-4H3.
What are the key properties of 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 385.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67165239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).