1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C21H32N4O3 — CID 95563832

IUPAC1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCC(C)[C@@H](CO)Nc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)cn1
InChIInChI=1S/C21H32N4O3/c1-15(2)18(14-26)23-19-6-5-17(12-22-19)21(28)24-10-7-16(8-11-24)13-25-9-3-4-20(25)27/h5-6,12,15-16,18,26H,3-4,7-11,13-14H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyYXGUSDFLJGMAHE-GOSISDBHSA-N
MW388.51 g/mol
LogP1.99
Rot. Bonds7

About 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 95563832) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID95563832
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCC(C)[C@@H](CO)Nc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)cn1
InChIInChI=1S/C21H32N4O3/c1-15(2)18(14-26)23-19-6-5-17(12-22-19)21(28)24-10-7-16(8-11-24)13-25-9-3-4-20(25)27/h5-6,12,15-16,18,26H,3-4,7-11,13-14H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyYXGUSDFLJGMAHE-GOSISDBHSA-N
XLogP1.99
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 95563832) is 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one is CC(C)[C@@H](CO)Nc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)cn1.
What is the InChIKey of 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is YXGUSDFLJGMAHE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-15(2)18(14-26)23-19-6-5-17(12-22-19)21(28)24-10-7-16(8-11-24)13-25-9-3-4-20(25)27/h5-6,12,15-16,18,26H,3-4,7-11,13-14H2,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 388.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 95563832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).