(4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

C25H27N5O3 — CID 23964313

IUPAC(4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C1CCN(C(=O)Cn2ccc(-c3cccnc3)n2)CC1
InChIInChI=1S/C25H27N5O3/c1-18-24(19-6-3-2-4-7-19)33-25(32)30(18)21-9-13-28(14-10-21)23(31)17-29-15-11-22(27-29)20-8-5-12-26-16-20/h2-8,11-12,15-16,18,21,24H,9-10,13-14,17H2,1H3/t18-,24-/m1/s1
InChIKeyKLEWRYHOYYYVMX-HOYKHHGWSA-N
MW445.52 g/mol
LogP3.52
Rot. Bonds5

About (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

(4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 23964313) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID23964313
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C1CCN(C(=O)Cn2ccc(-c3cccnc3)n2)CC1
InChIInChI=1S/C25H27N5O3/c1-18-24(19-6-3-2-4-7-19)33-25(32)30(18)21-9-13-28(14-10-21)23(31)17-29-15-11-22(27-29)20-8-5-12-26-16-20/h2-8,11-12,15-16,18,21,24H,9-10,13-14,17H2,1H3/t18-,24-/m1/s1
InChIKeyKLEWRYHOYYYVMX-HOYKHHGWSA-N
XLogP3.52
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 23964313) is (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C1CCN(C(=O)Cn2ccc(-c3cccnc3)n2)CC1.
What is the InChIKey of (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is KLEWRYHOYYYVMX-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-24(19-6-3-2-4-7-19)33-25(32)30(18)21-9-13-28(14-10-21)23(31)17-29-15-11-22(27-29)20-8-5-12-26-16-20/h2-8,11-12,15-16,18,21,24H,9-10,13-14,17H2,1H3/t18-,24-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 445.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-phenyl-3-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23964313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).