6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid

C29H27FN4O3 — CID 159070389

IUPAC6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid
SMILESCc1ncccc1-c1noc(C2CC2)c1/C=C/C1CCN(c2ccc3nc(C(=O)O)cc(F)c3c2)CC1
InChIInChI=1S/C29H27FN4O3/c1-17-21(3-2-12-31-17)27-22(28(37-33-27)19-5-6-19)8-4-18-10-13-34(14-11-18)20-7-9-25-23(15-20)24(30)16-26(32-25)29(35)36/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,35,36)/b8-4+
InChIKeyJZONYJIADYFQRP-XBXARRHUSA-N
MW498.56 g/mol
LogP6.24
Rot. Bonds6

About 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid

6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid (PubChem CID 159070389) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid
PubChem CID159070389
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid
SMILESCc1ncccc1-c1noc(C2CC2)c1/C=C/C1CCN(c2ccc3nc(C(=O)O)cc(F)c3c2)CC1
InChIInChI=1S/C29H27FN4O3/c1-17-21(3-2-12-31-17)27-22(28(37-33-27)19-5-6-19)8-4-18-10-13-34(14-11-18)20-7-9-25-23(15-20)24(30)16-26(32-25)29(35)36/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,35,36)/b8-4+
InChIKeyJZONYJIADYFQRP-XBXARRHUSA-N
XLogP6.24
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid (CID 159070389) is 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid is Cc1ncccc1-c1noc(C2CC2)c1/C=C/C1CCN(c2ccc3nc(C(=O)O)cc(F)c3c2)CC1.
What is the InChIKey of 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid?
The InChIKey is JZONYJIADYFQRP-XBXARRHUSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-17-21(3-2-12-31-17)27-22(28(37-33-27)19-5-6-19)8-4-18-10-13-34(14-11-18)20-7-9-25-23(15-20)24(30)16-26(32-25)29(35)36/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,35,36)/b8-4+.
What are the key properties of 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid?
6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-fluoroquinoline-2-carboxylic acid is sourced from PubChem (CID 159070389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).