6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile

C25H30N6O2 — CID 137434543

IUPAC6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile
SMILESCCc1cc(C#N)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIInChI=1S/C25H30N6O2/c1-3-17-12-18-14-22(25-27-16(2)30-33-25)24(29-23(18)19(13-17)15-26)31-8-4-20(5-9-31)28-21-6-10-32-11-7-21/h12-14,20-21,28H,3-11H2,1-2H3
InChIKeyJJKPKYPDHARBQF-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.76
Rot. Bonds5

About 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile

6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile (PubChem CID 137434543) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile
PubChem CID137434543
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile
SMILESCCc1cc(C#N)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIInChI=1S/C25H30N6O2/c1-3-17-12-18-14-22(25-27-16(2)30-33-25)24(29-23(18)19(13-17)15-26)31-8-4-20(5-9-31)28-21-6-10-32-11-7-21/h12-14,20-21,28H,3-11H2,1-2H3
InChIKeyJJKPKYPDHARBQF-UHFFFAOYSA-N
XLogP3.76
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile (CID 137434543) is 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile is CCc1cc(C#N)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1.
What is the InChIKey of 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is JJKPKYPDHARBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-3-17-12-18-14-22(25-27-16(2)30-33-25)24(29-23(18)19(13-17)15-26)31-8-4-20(5-9-31)28-21-6-10-32-11-7-21/h12-14,20-21,28H,3-11H2,1-2H3.
What are the key properties of 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile?
6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 446.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 137434543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).