4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

C17H25N5O2 — CID 56864578

IUPAC4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nccc(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)c1C#N
InChIInChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)15-4-6-22(12-16(15)23)14-3-5-19-17(24-2)13(14)11-18/h3,5,15-16,23H,4,6-10,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyMGOQNGUANXITPG-HZPDHXFCSA-N
MW331.42 g/mol
LogP0.15
Rot. Bonds3

About 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 56864578) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID56864578
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nccc(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)c1C#N
InChIInChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)15-4-6-22(12-16(15)23)14-3-5-19-17(24-2)13(14)11-18/h3,5,15-16,23H,4,6-10,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyMGOQNGUANXITPG-HZPDHXFCSA-N
XLogP0.15
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile (CID 56864578) is 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile is COc1nccc(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)c1C#N.
What is the InChIKey of 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is MGOQNGUANXITPG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)15-4-6-22(12-16(15)23)14-3-5-19-17(24-2)13(14)11-18/h3,5,15-16,23H,4,6-10,12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile?
4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 56864578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).