6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid

C28H27N3O4 — CID 166076341

IUPAC6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cccc(C=C3CCN(C(=O)NC4C[C@H]4c4ccccc4)CC3)c2)nc1
InChIInChI=1S/C28H27N3O4/c32-27(33)22-9-10-26(29-18-22)35-23-8-4-5-20(16-23)15-19-11-13-31(14-12-19)28(34)30-25-17-24(25)21-6-2-1-3-7-21/h1-10,15-16,18,24-25H,11-14,17H2,(H,30,34)(H,32,33)/t24-,25?/m0/s1
InChIKeyOQLLFUWDIYCOQH-SKCDSABHSA-N
MW469.54 g/mol
LogP5.32
Rot. Bonds6

About 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid

6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 166076341) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid
PubChem CID166076341
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cccc(C=C3CCN(C(=O)NC4C[C@H]4c4ccccc4)CC3)c2)nc1
InChIInChI=1S/C28H27N3O4/c32-27(33)22-9-10-26(29-18-22)35-23-8-4-5-20(16-23)15-19-11-13-31(14-12-19)28(34)30-25-17-24(25)21-6-2-1-3-7-21/h1-10,15-16,18,24-25H,11-14,17H2,(H,30,34)(H,32,33)/t24-,25?/m0/s1
InChIKeyOQLLFUWDIYCOQH-SKCDSABHSA-N
XLogP5.32
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid (CID 166076341) is 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid is O=C(O)c1ccc(Oc2cccc(C=C3CCN(C(=O)NC4C[C@H]4c4ccccc4)CC3)c2)nc1.
What is the InChIKey of 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is OQLLFUWDIYCOQH-SKCDSABHSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-27(33)22-9-10-26(29-18-22)35-23-8-4-5-20(16-23)15-19-11-13-31(14-12-19)28(34)30-25-17-24(25)21-6-2-1-3-7-21/h1-10,15-16,18,24-25H,11-14,17H2,(H,30,34)(H,32,33)/t24-,25?/m0/s1.
What are the key properties of 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid?
6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 166076341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).