2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid

C28H30N6O5 — CID 91130549

IUPAC2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(Nc3nnc(CN4CCN(c5ccccc5)CC4)o3)c2)C1C(=O)O
InChIInChI=1S/C28H30N6O5/c1-17-23(26(35)36)25(24(27(37)38)18(2)29-17)19-7-6-8-20(15-19)30-28-32-31-22(39-28)16-33-11-13-34(14-12-33)21-9-4-3-5-10-21/h3-10,15,23,25H,11-14,16H2,1-2H3,(H,30,32)(H,35,36)(H,37,38)
InChIKeyYDCFMAIEZNTPIQ-UHFFFAOYSA-N
MW530.59 g/mol
LogP3.75
Rot. Bonds8

About 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 91130549) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID91130549
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(Nc3nnc(CN4CCN(c5ccccc5)CC4)o3)c2)C1C(=O)O
InChIInChI=1S/C28H30N6O5/c1-17-23(26(35)36)25(24(27(37)38)18(2)29-17)19-7-6-8-20(15-19)30-28-32-31-22(39-28)16-33-11-13-34(14-12-33)21-9-4-3-5-10-21/h3-10,15,23,25H,11-14,16H2,1-2H3,(H,30,32)(H,35,36)(H,37,38)
InChIKeyYDCFMAIEZNTPIQ-UHFFFAOYSA-N
XLogP3.75
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54196719
2-benzyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110653301
4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54228140
2-cyclopropyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 47520325
2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 10165948
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
2-(3-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432336
(5-anilino-1,3,4-oxadiazol-2-yl)methyl-[4-(2-carboxy-6-azaspiro[2.5]octan-6-yl)phenyl]-oxoazanium
CID 123484872
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
5-methyl-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazole
CID 22762631
methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920750
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 51108336

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 91130549) is 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(Nc3nnc(CN4CCN(c5ccccc5)CC4)o3)c2)C1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is YDCFMAIEZNTPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-17-23(26(35)36)25(24(27(37)38)18(2)29-17)19-7-6-8-20(15-19)30-28-32-31-22(39-28)16-33-11-13-34(14-12-33)21-9-4-3-5-10-21/h3-10,15,23,25H,11-14,16H2,1-2H3,(H,30,32)(H,35,36)(H,37,38).
What are the key properties of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 91130549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).