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

C28H25FN4O — CID 140837181

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H25FN4O/c1-17-11-20(13-21(29)12-17)25-16-32-26-6-5-18(23-4-2-3-19(15-30)28(23)34)14-24(26)27(25)33-9-7-22(31)8-10-33/h2-6,11-14,16,22,34H,7-10,31H2,1H3
InChIKeyUJWVFOZDAGJLCH-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.52
Rot. Bonds3

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

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 140837181) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
PubChem CID140837181
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H25FN4O/c1-17-11-20(13-21(29)12-17)25-16-32-26-6-5-18(23-4-2-3-19(15-30)28(23)34)14-24(26)27(25)33-9-7-22(31)8-10-33/h2-6,11-14,16,22,34H,7-10,31H2,1H3
InChIKeyUJWVFOZDAGJLCH-UHFFFAOYSA-N
XLogP5.52
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile (CID 140837181) is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile is Cc1cc(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-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is UJWVFOZDAGJLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-17-11-20(13-21(29)12-17)25-16-32-26-6-5-18(23-4-2-3-19(15-30)28(23)34)14-24(26)27(25)33-9-7-22(31)8-10-33/h2-6,11-14,16,22,34H,7-10,31H2,1H3.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 452.53 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 140837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).