5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one

C29H34N4O2 — CID 170163613

IUPAC5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCc1oc(-c2ccccc2)nc1CN1CCC(c2ccc3c(c2)CN(C2CCCNC2)C3=O)CC1
InChIInChI=1S/C29H34N4O2/c1-20-27(31-28(35-20)22-6-3-2-4-7-22)19-32-14-11-21(12-15-32)23-9-10-26-24(16-23)18-33(29(26)34)25-8-5-13-30-17-25/h2-4,6-7,9-10,16,21,25,30H,5,8,11-15,17-19H2,1H3
InChIKeyQIMVAOLUZWDYKA-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.74
Rot. Bonds5

About 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one

5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 170163613) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID170163613
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCc1oc(-c2ccccc2)nc1CN1CCC(c2ccc3c(c2)CN(C2CCCNC2)C3=O)CC1
InChIInChI=1S/C29H34N4O2/c1-20-27(31-28(35-20)22-6-3-2-4-7-22)19-32-14-11-21(12-15-32)23-9-10-26-24(16-23)18-33(29(26)34)25-8-5-13-30-17-25/h2-4,6-7,9-10,16,21,25,30H,5,8,11-15,17-19H2,1H3
InChIKeyQIMVAOLUZWDYKA-UHFFFAOYSA-N
XLogP4.74
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 170163613) is 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one is Cc1oc(-c2ccccc2)nc1CN1CCC(c2ccc3c(c2)CN(C2CCCNC2)C3=O)CC1.
What is the InChIKey of 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is QIMVAOLUZWDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-20-27(31-28(35-20)22-6-3-2-4-7-22)19-32-14-11-21(12-15-32)23-9-10-26-24(16-23)18-33(29(26)34)25-8-5-13-30-17-25/h2-4,6-7,9-10,16,21,25,30H,5,8,11-15,17-19H2,1H3.
What are the key properties of 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 470.62 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 170163613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).