1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone

C26H29NO3 — CID 157338432

IUPAC1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(-c2ccc(C3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c1
InChIInChI=1S/C26H29NO3/c1-17-3-4-21(18(2)28)15-22(17)19-5-7-20(8-6-19)23-16-25(23)11-13-27(14-12-25)24(29)26(30)9-10-26/h3-8,15,23,30H,9-14,16H2,1-2H3
InChIKeyBGCNLYCHAHHEKH-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone

1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone (PubChem CID 157338432) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone
PubChem CID157338432
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(-c2ccc(C3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c1
InChIInChI=1S/C26H29NO3/c1-17-3-4-21(18(2)28)15-22(17)19-5-7-20(8-6-19)23-16-25(23)11-13-27(14-12-25)24(29)26(30)9-10-26/h3-8,15,23,30H,9-14,16H2,1-2H3
InChIKeyBGCNLYCHAHHEKH-UHFFFAOYSA-N
XLogP4.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone (CID 157338432) is 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone is CC(=O)c1ccc(C)c(-c2ccc(C3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c1.
What is the InChIKey of 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone?
The InChIKey is BGCNLYCHAHHEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-17-3-4-21(18(2)28)15-22(17)19-5-7-20(8-6-19)23-16-25(23)11-13-27(14-12-25)24(29)26(30)9-10-26/h3-8,15,23,30H,9-14,16H2,1-2H3.
What are the key properties of 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone?
1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone has a molecular weight of 403.52 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone is sourced from PubChem (CID 157338432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).