4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one

C23H28N4O2 — CID 163319396

IUPAC4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one
SMILESCc1cnccc1N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCNC(=O)C1)[C@H]2c1ccccc1
InChIInChI=1S/C23H28N4O2/c1-16-11-24-8-7-19(16)27-13-20(28)23(15-27)18(12-26-10-9-25-21(29)14-26)22(23)17-5-3-2-4-6-17/h2-8,11,18,20,22,28H,9-10,12-15H2,1H3,(H,25,29)/t18-,20-,22-,23-/m1/s1
InChIKeyKOJLKOXXTDDBKP-KPUOSGPGSA-N
MW392.50 g/mol
LogP1.40
Rot. Bonds4

About 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one

4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one (PubChem CID 163319396) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one
PubChem CID163319396
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one
SMILESCc1cnccc1N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCNC(=O)C1)[C@H]2c1ccccc1
InChIInChI=1S/C23H28N4O2/c1-16-11-24-8-7-19(16)27-13-20(28)23(15-27)18(12-26-10-9-25-21(29)14-26)22(23)17-5-3-2-4-6-17/h2-8,11,18,20,22,28H,9-10,12-15H2,1H3,(H,25,29)/t18-,20-,22-,23-/m1/s1
InChIKeyKOJLKOXXTDDBKP-KPUOSGPGSA-N
XLogP1.40
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one (CID 163319396) is 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one is Cc1cnccc1N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCNC(=O)C1)[C@H]2c1ccccc1.
What is the InChIKey of 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one?
The InChIKey is KOJLKOXXTDDBKP-KPUOSGPGSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-11-24-8-7-19(16)27-13-20(28)23(15-27)18(12-26-10-9-25-21(29)14-26)22(23)17-5-3-2-4-6-17/h2-8,11,18,20,22,28H,9-10,12-15H2,1H3,(H,25,29)/t18-,20-,22-,23-/m1/s1.
What are the key properties of 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one?
4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one has a molecular weight of 392.50 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one is sourced from PubChem (CID 163319396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).