3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one

C28H31N5O4 — CID 137350989

About 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one

3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 137350989) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 137350989
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc(N2CCOC2=O)cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)c1
• InChI: InChI=1S/C28H31N5O4/c1-17-8-21(32-6-7-36-28(32)35)10-22(9-17)33-14-20(11-29-33)13-31-12-18(2)30-26(15-31)23-4-5-24-25(19(23)3)16-37-27(24)34/h4-5,8-11,14,18,26,30H,6-7,12-13,15-16H2,1-3H3/t18-,26-/m0/s1
• InChIKey: AYPNRDDIVVAPDV-QYBDOPJKSA-N
• XLogP: 3.65
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 137350989) is 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one is Cc1cc(N2CCOC2=O)cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)c1.

What is the InChIKey of 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is AYPNRDDIVVAPDV-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-17-8-21(32-6-7-36-28(32)35)10-22(9-17)33-14-20(11-29-33)13-31-12-18(2)30-26(15-31)23-4-5-24-25(19(23)3)16-37-27(24)34/h4-5,8-11,14,18,26,30H,6-7,12-13,15-16H2,1-3H3/t18-,26-/m0/s1.

What are the key properties of 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?

3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 501.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 137350989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).