1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one

C29H27N3O2 — CID 23652986

IUPAC1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one
SMILESCC(Oc1cccc2ncccc12)C(=O)N1CCC(=C(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C29H27N3O2/c1-21(34-27-13-5-12-26-25(27)11-7-17-31-26)29(33)32-18-14-23(15-19-32)28(22-8-3-2-4-9-22)24-10-6-16-30-20-24/h2-13,16-17,20-21H,14-15,18-19H2,1H3
InChIKeyRDMMVEZUELMPSJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.52
Rot. Bonds5

About 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one

1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one (PubChem CID 23652986) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one.

Molecular Properties

Compound Name1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one
PubChem CID23652986
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one
SMILESCC(Oc1cccc2ncccc12)C(=O)N1CCC(=C(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C29H27N3O2/c1-21(34-27-13-5-12-26-25(27)11-7-17-31-26)29(33)32-18-14-23(15-19-32)28(22-8-3-2-4-9-22)24-10-6-16-30-20-24/h2-13,16-17,20-21H,14-15,18-19H2,1H3
InChIKeyRDMMVEZUELMPSJ-UHFFFAOYSA-N
XLogP5.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one?
The IUPAC name of 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one (CID 23652986) is 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one.
What is the SMILES notation for 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one?
The canonical SMILES for 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one is CC(Oc1cccc2ncccc12)C(=O)N1CCC(=C(c2ccccc2)c2cccnc2)CC1.
What is the InChIKey of 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one?
The InChIKey is RDMMVEZUELMPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-21(34-27-13-5-12-26-25(27)11-7-17-31-26)29(33)32-18-14-23(15-19-32)28(22-8-3-2-4-9-22)24-10-6-16-30-20-24/h2-13,16-17,20-21H,14-15,18-19H2,1H3.
What are the key properties of 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one?
1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one has a molecular weight of 449.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one is sourced from PubChem (CID 23652986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).