3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile

C30H27N3O2 — CID 171566039

IUPAC3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3cc(-c4ccc(C5CCN(C6COC6)CC5)cc4)ccc3[nH]c2=O)c1
InChIInChI=1S/C30H27N3O2/c31-17-20-2-1-3-25(14-20)28-16-26-15-24(8-9-29(26)32-30(28)34)22-6-4-21(5-7-22)23-10-12-33(13-11-23)27-18-35-19-27/h1-9,14-16,23,27H,10-13,18-19H2,(H,32,34)
InChIKeyJFANENRSGSYYJY-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.31
Rot. Bonds4

About 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile

3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile (PubChem CID 171566039) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile
PubChem CID171566039
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3cc(-c4ccc(C5CCN(C6COC6)CC5)cc4)ccc3[nH]c2=O)c1
InChIInChI=1S/C30H27N3O2/c31-17-20-2-1-3-25(14-20)28-16-26-15-24(8-9-29(26)32-30(28)34)22-6-4-21(5-7-22)23-10-12-33(13-11-23)27-18-35-19-27/h1-9,14-16,23,27H,10-13,18-19H2,(H,32,34)
InChIKeyJFANENRSGSYYJY-UHFFFAOYSA-N
XLogP5.31
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile?
The IUPAC name of 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile (CID 171566039) is 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile is N#Cc1cccc(-c2cc3cc(-c4ccc(C5CCN(C6COC6)CC5)cc4)ccc3[nH]c2=O)c1.
What is the InChIKey of 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile?
The InChIKey is JFANENRSGSYYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2/c31-17-20-2-1-3-25(14-20)28-16-26-15-24(8-9-29(26)32-30(28)34)22-6-4-21(5-7-22)23-10-12-33(13-11-23)27-18-35-19-27/h1-9,14-16,23,27H,10-13,18-19H2,(H,32,34).
What are the key properties of 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile?
3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile has a molecular weight of 461.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile is sourced from PubChem (CID 171566039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).