2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile

C23H30N4O2 — CID 135527124

IUPAC2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile
SMILESCCCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIInChI=1S/C23H30N4O2/c1-2-3-4-5-13-29-21-8-6-7-20(28)22(21)19-14-17(16-9-11-26-12-10-16)18(15-24)23(25)27-19/h6-8,14,16,26,28H,2-5,9-13H2,1H3,(H2,25,27)
InChIKeyIGKSIVDRVWOWDS-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.33
Rot. Bonds8

About 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile

2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile (PubChem CID 135527124) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile
PubChem CID135527124
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile
SMILESCCCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIInChI=1S/C23H30N4O2/c1-2-3-4-5-13-29-21-8-6-7-20(28)22(21)19-14-17(16-9-11-26-12-10-16)18(15-24)23(25)27-19/h6-8,14,16,26,28H,2-5,9-13H2,1H3,(H2,25,27)
InChIKeyIGKSIVDRVWOWDS-UHFFFAOYSA-N
XLogP4.33
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile (CID 135527124) is 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile is CCCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1.
What is the InChIKey of 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile?
The InChIKey is IGKSIVDRVWOWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-3-4-5-13-29-21-8-6-7-20(28)22(21)19-14-17(16-9-11-26-12-10-16)18(15-24)23(25)27-19/h6-8,14,16,26,28H,2-5,9-13H2,1H3,(H2,25,27).
What are the key properties of 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile?
2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-hexoxy-6-hydroxyphenyl)-4-piperidin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135527124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).