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

C30H29FN4O — CID 140836985

IUPAC3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCCCNCC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)C1
InChIInChI=1S/C30H29FN4O/c1-3-9-33-15-20-17-35(18-20)29-26-13-21(25-6-4-5-22(14-32)30(25)36)7-8-28(26)34-16-27(29)23-10-19(2)11-24(31)12-23/h4-8,10-13,16,20,33,36H,3,9,15,17-18H2,1-2H3
InChIKeyDWSUYFFOICPILC-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.03
Rot. Bonds7

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

3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 140836985) has the molecular formula C30H29FN4O and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
PubChem CID140836985
Molecular FormulaC30H29FN4O
Molecular Weight480.59 g/mol
Exact Mass480.23
IUPAC Name3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCCCNCC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)C1
InChIInChI=1S/C30H29FN4O/c1-3-9-33-15-20-17-35(18-20)29-26-13-21(25-6-4-5-22(14-32)30(25)36)7-8-28(26)34-16-27(29)23-10-19(2)11-24(31)12-23/h4-8,10-13,16,20,33,36H,3,9,15,17-18H2,1-2H3
InChIKeyDWSUYFFOICPILC-UHFFFAOYSA-N
XLogP6.03
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol
CID 140837134
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836981
3-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 146676561
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
3-[4-[(3R,4R)-4-amino-3-(2-hydroxyethoxy)piperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837172
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
CID 140837190
3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile
CID 140837054
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile (CID 140836985) is 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile is CCCNCC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)C1.
What is the InChIKey of 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is DWSUYFFOICPILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O/c1-3-9-33-15-20-17-35(18-20)29-26-13-21(25-6-4-5-22(14-32)30(25)36)7-8-28(26)34-16-27(29)23-10-19(2)11-24(31)12-23/h4-8,10-13,16,20,33,36H,3,9,15,17-18H2,1-2H3.
What are the key properties of 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 480.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 140836985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).