4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

C30H37NO4 — CID 170976086

IUPAC4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OC4CCNCC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C30H37NO4/c1-20-17-21(2)26(22(3)18-20)27-28(33-19-23-7-5-4-6-8-23)30(35-29(27)32)13-9-24(10-14-30)34-25-11-15-31-16-12-25/h4-8,17-18,24-25,31H,9-16,19H2,1-3H3
InChIKeySUXJQEKTDTWJHG-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.55
Rot. Bonds6

About 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 170976086) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID170976086
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OC4CCNCC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C30H37NO4/c1-20-17-21(2)26(22(3)18-20)27-28(33-19-23-7-5-4-6-8-23)30(35-29(27)32)13-9-24(10-14-30)34-25-11-15-31-16-12-25/h4-8,17-18,24-25,31H,9-16,19H2,1-3H3
InChIKeySUXJQEKTDTWJHG-UHFFFAOYSA-N
XLogP5.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 170976086) is 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OC4CCNCC4)CC3)OC2=O)c(C)c1.
What is the InChIKey of 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is SUXJQEKTDTWJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-20-17-21(2)26(22(3)18-20)27-28(33-19-23-7-5-4-6-8-23)30(35-29(27)32)13-9-24(10-14-30)34-25-11-15-31-16-12-25/h4-8,17-18,24-25,31H,9-16,19H2,1-3H3.
What are the key properties of 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 475.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-8-piperidin-4-yloxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 170976086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).