2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C23H28N4O — CID 97195686

IUPAC2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC(N3CC[C@](O)(c4ccccc4)C3)CC2)n1
InChIInChI=1S/C23H28N4O/c1-17-14-18(2)25-22(21(17)15-24)26-11-8-20(9-12-26)27-13-10-23(28,16-27)19-6-4-3-5-7-19/h3-7,14,20,28H,8-13,16H2,1-2H3/t23-/m1/s1
InChIKeyWHYMIVSBXDMYIL-HSZRJFAPSA-N
MW376.50 g/mol
LogP3.13
Rot. Bonds3

About 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 97195686) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID97195686
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC(N3CC[C@](O)(c4ccccc4)C3)CC2)n1
InChIInChI=1S/C23H28N4O/c1-17-14-18(2)25-22(21(17)15-24)26-11-8-20(9-12-26)27-13-10-23(28,16-27)19-6-4-3-5-7-19/h3-7,14,20,28H,8-13,16H2,1-2H3/t23-/m1/s1
InChIKeyWHYMIVSBXDMYIL-HSZRJFAPSA-N
XLogP3.13
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 97195686) is 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCC(N3CC[C@](O)(c4ccccc4)C3)CC2)n1.
What is the InChIKey of 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is WHYMIVSBXDMYIL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-14-18(2)25-22(21(17)15-24)26-11-8-20(9-12-26)27-13-10-23(28,16-27)19-6-4-3-5-7-19/h3-7,14,20,28H,8-13,16H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 97195686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).