(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

C27H33N5O3S — CID 23989316

IUPAC(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)OC[C@H]4Cc4ccccc4)CC3)c(SC(C)C)c12
InChIInChI=1S/C27H33N5O3S/c1-17(2)36-24-22(15-28-25-23(24)18(3)29-30(25)4)26(33)31-12-10-20(11-13-31)32-21(16-35-27(32)34)14-19-8-6-5-7-9-19/h5-9,15,17,20-21H,10-14,16H2,1-4H3/t21-/m1/s1
InChIKeyLAQZHVMMTADJFJ-OAQYLSRUSA-N
MW507.66 g/mol
LogP4.45
Rot. Bonds6

About (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 23989316) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID23989316
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)OC[C@H]4Cc4ccccc4)CC3)c(SC(C)C)c12
InChIInChI=1S/C27H33N5O3S/c1-17(2)36-24-22(15-28-25-23(24)18(3)29-30(25)4)26(33)31-12-10-20(11-13-31)32-21(16-35-27(32)34)14-19-8-6-5-7-9-19/h5-9,15,17,20-21H,10-14,16H2,1-4H3/t21-/m1/s1
InChIKeyLAQZHVMMTADJFJ-OAQYLSRUSA-N
XLogP4.45
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one (CID 23989316) is (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one is Cc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)OC[C@H]4Cc4ccccc4)CC3)c(SC(C)C)c12.
What is the InChIKey of (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is LAQZHVMMTADJFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-17(2)36-24-22(15-28-25-23(24)18(3)29-30(25)4)26(33)31-12-10-20(11-13-31)32-21(16-35-27(32)34)14-19-8-6-5-7-9-19/h5-9,15,17,20-21H,10-14,16H2,1-4H3/t21-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 507.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23989316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).