2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole

C25H31N3O2 — CID 69132473

IUPAC2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole
SMILESCOc1cccc(-c2ccc(CN3CCC(CCCCc4ncco4)CC3)cn2)c1
InChIInChI=1S/C25H31N3O2/c1-29-23-7-4-6-22(17-23)24-10-9-21(18-27-24)19-28-14-11-20(12-15-28)5-2-3-8-25-26-13-16-30-25/h4,6-7,9-10,13,16-18,20H,2-3,5,8,11-12,14-15,19H2,1H3
InChIKeyDOMZWVRMXDTVJX-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.37
Rot. Bonds9

About 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole

2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole (PubChem CID 69132473) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole
PubChem CID69132473
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole
SMILESCOc1cccc(-c2ccc(CN3CCC(CCCCc4ncco4)CC3)cn2)c1
InChIInChI=1S/C25H31N3O2/c1-29-23-7-4-6-22(17-23)24-10-9-21(18-27-24)19-28-14-11-20(12-15-28)5-2-3-8-25-26-13-16-30-25/h4,6-7,9-10,13,16-18,20H,2-3,5,8,11-12,14-15,19H2,1H3
InChIKeyDOMZWVRMXDTVJX-UHFFFAOYSA-N
XLogP5.37
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole?
The IUPAC name of 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole (CID 69132473) is 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole is COc1cccc(-c2ccc(CN3CCC(CCCCc4ncco4)CC3)cn2)c1.
What is the InChIKey of 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole?
The InChIKey is DOMZWVRMXDTVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-29-23-7-4-6-22(17-23)24-10-9-21(18-27-24)19-28-14-11-20(12-15-28)5-2-3-8-25-26-13-16-30-25/h4,6-7,9-10,13,16-18,20H,2-3,5,8,11-12,14-15,19H2,1H3.
What are the key properties of 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole?
2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole has a molecular weight of 405.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidin-4-yl]butyl]-1,3-oxazole is sourced from PubChem (CID 69132473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).