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

C29H35N5O5 — CID 19044267

IUPAC2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C29H35N5O5/c1-19-24(27(35)36)26(25(28(37)38)20(2)31-19)21-8-6-9-22(18-21)32-29(39)30-12-7-13-33-14-16-34(17-15-33)23-10-4-3-5-11-23/h3-6,8-11,18,26,31H,7,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,30,32,39)
InChIKeyIAHYDMHIPMFDQZ-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.42
Rot. Bonds9

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

2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19044267) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19044267
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Name2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C29H35N5O5/c1-19-24(27(35)36)26(25(28(37)38)20(2)31-19)21-8-6-9-22(18-21)32-29(39)30-12-7-13-33-14-16-34(17-15-33)23-10-4-3-5-11-23/h3-6,8-11,18,26,31H,7,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,30,32,39)
InChIKeyIAHYDMHIPMFDQZ-UHFFFAOYSA-N
XLogP3.42
TPSA134.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403299
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911561
2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911563
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911546
4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
CID 21263966
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18460711
4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403323
4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54537352

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19044267) is 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is IAHYDMHIPMFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-19-24(27(35)36)26(25(28(37)38)20(2)31-19)21-8-6-9-22(18-21)32-29(39)30-12-7-13-33-14-16-34(17-15-33)23-10-4-3-5-11-23/h3-6,8-11,18,26,31H,7,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,30,32,39).
What are the key properties of 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 3.42, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19044267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).