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

C30H29N3O3 — CID 67322694

IUPAC4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)ccnc1N1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C30H29N3O3/c34-30(35)28-27(25-11-5-2-6-12-25)14-15-31-29(28)33-18-16-32(17-19-33)21-24-10-7-13-26(20-24)36-22-23-8-3-1-4-9-23/h1-15,20H,16-19,21-22H2,(H,34,35)
InChIKeyUMVRNPVCRLYIFB-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.35
Rot. Bonds8

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

4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 67322694) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID67322694
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)ccnc1N1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C30H29N3O3/c34-30(35)28-27(25-11-5-2-6-12-25)14-15-31-29(28)33-18-16-32(17-19-33)21-24-10-7-13-26(20-24)36-22-23-8-3-1-4-9-23/h1-15,20H,16-19,21-22H2,(H,34,35)
InChIKeyUMVRNPVCRLYIFB-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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Related Compounds

4-phenyl-2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306513
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
1-(4-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methyl]piperazine
CID 2846220
2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78820196
propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322599
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
diphenyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanol;oxalic acid
CID 163328691
2-[4-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306618
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 70248111

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 67322694) is 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)ccnc1N1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is UMVRNPVCRLYIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c34-30(35)28-27(25-11-5-2-6-12-25)14-15-31-29(28)33-18-16-32(17-19-33)21-24-10-7-13-26(20-24)36-22-23-8-3-1-4-9-23/h1-15,20H,16-19,21-22H2,(H,34,35).
What are the key properties of 4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
4-phenyl-2-[4-[(3-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-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67322694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).