3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one

C23H27N3O3 — CID 91906500

IUPAC3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)NO3)c1
InChIInChI=1S/C23H27N3O3/c1-17-6-9-19(10-7-17)22-24-23(29-25-22)12-14-26(15-13-23)21(27)11-8-18-4-3-5-20(16-18)28-2/h3-7,9-10,16H,8,11-15H2,1-2H3,(H,24,25)
InChIKeyMTAMZMKMWWNVBF-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one

3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one (PubChem CID 91906500) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one
PubChem CID91906500
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)NO3)c1
InChIInChI=1S/C23H27N3O3/c1-17-6-9-19(10-7-17)22-24-23(29-25-22)12-14-26(15-13-23)21(27)11-8-18-4-3-5-20(16-18)28-2/h3-7,9-10,16H,8,11-15H2,1-2H3,(H,24,25)
InChIKeyMTAMZMKMWWNVBF-UHFFFAOYSA-N
XLogP3.24
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
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1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
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1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one (CID 91906500) is 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one is COc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)NO3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one?
The InChIKey is MTAMZMKMWWNVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17-6-9-19(10-7-17)22-24-23(29-25-22)12-14-26(15-13-23)21(27)11-8-18-4-3-5-20(16-18)28-2/h3-7,9-10,16H,8,11-15H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one is sourced from PubChem (CID 91906500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).