5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

C27H31N3O3 — CID 45226329

IUPAC5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2(CCC(=O)N3CCC(c4nc5ccccc5o4)CC3)CCC(=O)N2)cc1
InChIInChI=1S/C27H31N3O3/c1-19-6-8-20(9-7-19)18-27(14-10-24(31)29-27)15-11-25(32)30-16-12-21(13-17-30)26-28-22-4-2-3-5-23(22)33-26/h2-9,21H,10-18H2,1H3,(H,29,31)
InChIKeyGFQMWUZXTKRKAP-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.51
Rot. Bonds6

About 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 45226329) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID45226329
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2(CCC(=O)N3CCC(c4nc5ccccc5o4)CC3)CCC(=O)N2)cc1
InChIInChI=1S/C27H31N3O3/c1-19-6-8-20(9-7-19)18-27(14-10-24(31)29-27)15-11-25(32)30-16-12-21(13-17-30)26-28-22-4-2-3-5-23(22)33-26/h2-9,21H,10-18H2,1H3,(H,29,31)
InChIKeyGFQMWUZXTKRKAP-UHFFFAOYSA-N
XLogP4.51
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 45226329) is 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CC2(CCC(=O)N3CCC(c4nc5ccccc5o4)CC3)CCC(=O)N2)cc1.
What is the InChIKey of 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is GFQMWUZXTKRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-6-8-20(9-7-19)18-27(14-10-24(31)29-27)15-11-25(32)30-16-12-21(13-17-30)26-28-22-4-2-3-5-23(22)33-26/h2-9,21H,10-18H2,1H3,(H,29,31).
What are the key properties of 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 445.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 45226329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).