[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate

C30H33N3O4 — CID 58096614

IUPAC[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate
SMILESCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C30H33N3O4/c1-2-3-15-28(34)36-22-33-27-14-8-13-26(29(27)37-30(33)35)32-18-16-31(17-19-32)21-23-9-7-12-25(20-23)24-10-5-4-6-11-24/h4-14,20H,2-3,15-19,21-22H2,1H3
InChIKeySNXUBMHRSZMUJT-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.27
Rot. Bonds9

About [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate (PubChem CID 58096614) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate.

Molecular Properties

Compound Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate
PubChem CID58096614
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate
SMILESCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C30H33N3O4/c1-2-3-15-28(34)36-22-33-27-14-8-13-26(29(27)37-30(33)35)32-18-16-31(17-19-32)21-23-9-7-12-25(20-23)24-10-5-4-6-11-24/h4-14,20H,2-3,15-19,21-22H2,1H3
InChIKeySNXUBMHRSZMUJT-UHFFFAOYSA-N
XLogP5.27
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate?
The IUPAC name of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate (CID 58096614) is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate.
What is the SMILES notation for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate?
The canonical SMILES for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate is CCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.
What is the InChIKey of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate?
The InChIKey is SNXUBMHRSZMUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-2-3-15-28(34)36-22-33-27-14-8-13-26(29(27)37-30(33)35)32-18-16-31(17-19-32)21-23-9-7-12-25(20-23)24-10-5-4-6-11-24/h4-14,20H,2-3,15-19,21-22H2,1H3.
What are the key properties of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate?
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate has a molecular weight of 499.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl pentanoate is sourced from PubChem (CID 58096614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).