3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile

C28H25FN4O2 — CID 171347244

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H25FN4O2/c1-35-22-12-19(11-20(29)14-22)25-16-32-26-6-5-17(23-4-2-3-18(15-30)28(23)34)13-24(26)27(25)33-9-7-21(31)8-10-33/h2-6,11-14,16,21,34H,7-10,31H2,1H3
InChIKeyHKYPZLWCPQWHRL-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.22
Rot. Bonds4

About 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 171347244) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
PubChem CID171347244
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H25FN4O2/c1-35-22-12-19(11-20(29)14-22)25-16-32-26-6-5-17(23-4-2-3-18(15-30)28(23)34)13-24(26)27(25)33-9-7-21(31)8-10-33/h2-6,11-14,16,21,34H,7-10,31H2,1H3
InChIKeyHKYPZLWCPQWHRL-UHFFFAOYSA-N
XLogP5.22
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile (CID 171347244) is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile is COc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is HKYPZLWCPQWHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-35-22-12-19(11-20(29)14-22)25-16-32-26-6-5-17(23-4-2-3-18(15-30)28(23)34)13-24(26)27(25)33-9-7-21(31)8-10-33/h2-6,11-14,16,21,34H,7-10,31H2,1H3.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 468.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 171347244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).