2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile

C17H24N4O3 — CID 164637675

IUPAC2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCOCC(=O)N1CC[C@H](Nc2nc(C(C)C)ccc2C#N)[C@@H](O)C1
InChIInChI=1S/C17H24N4O3/c1-11(2)13-5-4-12(8-18)17(19-13)20-14-6-7-21(9-15(14)22)16(23)10-24-3/h4-5,11,14-15,22H,6-7,9-10H2,1-3H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyLIFZNXULJZFYCR-GJZGRUSLSA-N
MW332.40 g/mol
LogP1.10
Rot. Bonds5

About 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile

2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 164637675) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID164637675
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCOCC(=O)N1CC[C@H](Nc2nc(C(C)C)ccc2C#N)[C@@H](O)C1
InChIInChI=1S/C17H24N4O3/c1-11(2)13-5-4-12(8-18)17(19-13)20-14-6-7-21(9-15(14)22)16(23)10-24-3/h4-5,11,14-15,22H,6-7,9-10H2,1-3H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyLIFZNXULJZFYCR-GJZGRUSLSA-N
XLogP1.10
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile (CID 164637675) is 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile is COCC(=O)N1CC[C@H](Nc2nc(C(C)C)ccc2C#N)[C@@H](O)C1.
What is the InChIKey of 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is LIFZNXULJZFYCR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11(2)13-5-4-12(8-18)17(19-13)20-14-6-7-21(9-15(14)22)16(23)10-24-3/h4-5,11,14-15,22H,6-7,9-10H2,1-3H3,(H,19,20)/t14-,15-/m0/s1.
What are the key properties of 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 164637675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).