3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride

C27H23ClF2N4O — CID 139299805

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIInChI=1S/C27H22F2N4O.ClH/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33;/h1-5,10-13,15,21,34H,6-9,31H2;1H
InChIKeyBPVXAUKYSITSMT-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.77
Rot. Bonds3

About 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride (PubChem CID 139299805) has the molecular formula C27H23ClF2N4O and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride
PubChem CID139299805
Molecular FormulaC27H23ClF2N4O
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIInChI=1S/C27H22F2N4O.ClH/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33;/h1-5,10-13,15,21,34H,6-9,31H2;1H
InChIKeyBPVXAUKYSITSMT-UHFFFAOYSA-N
XLogP5.77
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.77
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-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride (CID 139299805) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride?
The InChIKey is BPVXAUKYSITSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O.ClH/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33;/h1-5,10-13,15,21,34H,6-9,31H2;1H.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride?
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride has a molecular weight of 492.96 g/mol, XLogP of 5.77, 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-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 139299805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).