4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C30H29N3O3 — CID 141306513

IUPAC4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)ccnc1N1CCN(Cc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C30H29N3O3/c34-30(35)28-26(24-11-5-2-6-12-24)15-16-31-29(28)33-19-17-32(18-20-33)21-25-13-7-8-14-27(25)36-22-23-9-3-1-4-10-23/h1-16H,17-22H2,(H,34,35)
InChIKeyHOCMDVSZPLKPGY-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.35
Rot. Bonds8

About 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 141306513) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID141306513
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)ccnc1N1CCN(Cc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C30H29N3O3/c34-30(35)28-26(24-11-5-2-6-12-24)15-16-31-29(28)33-19-17-32(18-20-33)21-25-13-7-8-14-27(25)36-22-23-9-3-1-4-10-23/h1-16H,17-22H2,(H,34,35)
InChIKeyHOCMDVSZPLKPGY-UHFFFAOYSA-N
XLogP5.35
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 141306513) is 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)ccnc1N1CCN(Cc2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HOCMDVSZPLKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c34-30(35)28-26(24-11-5-2-6-12-24)15-16-31-29(28)33-19-17-32(18-20-33)21-25-13-7-8-14-27(25)36-22-23-9-3-1-4-10-23/h1-16H,17-22H2,(H,34,35).
What are the key properties of 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141306513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).