2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole

C30H36N2O — CID 71035333

IUPAC2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESC1=CC(C(CCN2CCC(CC3=NC(c4ccccc4)CO3)CC2)c2ccccc2)=CCC1
InChIInChI=1S/C30H36N2O/c1-4-10-25(11-5-1)28(26-12-6-2-7-13-26)18-21-32-19-16-24(17-20-32)22-30-31-29(23-33-30)27-14-8-3-9-15-27/h1,3-6,8-15,24,28-29H,2,7,16-23H2
InChIKeyYQJPNJSDVFAEIL-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.71
Rot. Bonds8

About 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole

2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 71035333) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID71035333
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESC1=CC(C(CCN2CCC(CC3=NC(c4ccccc4)CO3)CC2)c2ccccc2)=CCC1
InChIInChI=1S/C30H36N2O/c1-4-10-25(11-5-1)28(26-12-6-2-7-13-26)18-21-32-19-16-24(17-20-32)22-30-31-29(23-33-30)27-14-8-3-9-15-27/h1,3-6,8-15,24,28-29H,2,7,16-23H2
InChIKeyYQJPNJSDVFAEIL-UHFFFAOYSA-N
XLogP6.71
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 71035333) is 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole is C1=CC(C(CCN2CCC(CC3=NC(c4ccccc4)CO3)CC2)c2ccccc2)=CCC1.
What is the InChIKey of 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is YQJPNJSDVFAEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O/c1-4-10-25(11-5-1)28(26-12-6-2-7-13-26)18-21-32-19-16-24(17-20-32)22-30-31-29(23-33-30)27-14-8-3-9-15-27/h1,3-6,8-15,24,28-29H,2,7,16-23H2.
What are the key properties of 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 440.63 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)piperidin-4-yl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 71035333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).