1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine

C27H34FN5O2 — CID 135329123

IUPAC1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(C4CCC4)cc3c2C)n1
InChIInChI=1S/C27H34FN5O2/c1-16-22-14-19(18-4-3-5-18)15-23(28)25(22)31-26(24(16)27-29-17(2)32-35-27)33-10-6-20(7-11-33)30-21-8-12-34-13-9-21/h14-15,18,20-21,30H,3-13H2,1-2H3
InChIKeyMBSCIMZHOHAWLG-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.05
Rot. Bonds5

About 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine

1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 135329123) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
PubChem CID135329123
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(C4CCC4)cc3c2C)n1
InChIInChI=1S/C27H34FN5O2/c1-16-22-14-19(18-4-3-5-18)15-23(28)25(22)31-26(24(16)27-29-17(2)32-35-27)33-10-6-20(7-11-33)30-21-8-12-34-13-9-21/h14-15,18,20-21,30H,3-13H2,1-2H3
InChIKeyMBSCIMZHOHAWLG-UHFFFAOYSA-N
XLogP5.05
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine (CID 135329123) is 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine is Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(C4CCC4)cc3c2C)n1.
What is the InChIKey of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is MBSCIMZHOHAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-16-22-14-19(18-4-3-5-18)15-23(28)25(22)31-26(24(16)27-29-17(2)32-35-27)33-10-6-20(7-11-33)30-21-8-12-34-13-9-21/h14-15,18,20-21,30H,3-13H2,1-2H3.
What are the key properties of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 479.60 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 135329123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).