4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

C32H40N4O6 — CID 54228140

IUPAC4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOc1cccc(C2CCN(CCCN(C)C(=O)Nc3cccc(C4C(C(=O)O)=C(C)N=C(C)C4C(=O)O)c3)CC2)c1
InChIInChI=1S/C32H40N4O6/c1-20-27(30(37)38)29(28(31(39)40)21(2)33-20)24-9-5-10-25(18-24)34-32(41)35(3)14-7-15-36-16-12-22(13-17-36)23-8-6-11-26(19-23)42-4/h5-6,8-11,18-19,22,27,29H,7,12-17H2,1-4H3,(H,34,41)(H,37,38)(H,39,40)
InChIKeyQHHWRFWVWNWCCN-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.05
Rot. Bonds10

About 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54228140) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID54228140
Molecular FormulaC32H40N4O6
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOc1cccc(C2CCN(CCCN(C)C(=O)Nc3cccc(C4C(C(=O)O)=C(C)N=C(C)C4C(=O)O)c3)CC2)c1
InChIInChI=1S/C32H40N4O6/c1-20-27(30(37)38)29(28(31(39)40)21(2)33-20)24-9-5-10-25(18-24)34-32(41)35(3)14-7-15-36-16-12-22(13-17-36)23-8-6-11-26(19-23)42-4/h5-6,8-11,18-19,22,27,29H,7,12-17H2,1-4H3,(H,34,41)(H,37,38)(H,39,40)
InChIKeyQHHWRFWVWNWCCN-UHFFFAOYSA-N
XLogP5.05
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54524463
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
4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54537352
4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911542
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54130016
dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91931859
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
2-(3-methoxyphenyl)-N-[3-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]phenyl]acetamide
CID 22049519
4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 91284055
N-[3-[1-[3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 25116307
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 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) is 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is COc1cccc(C2CCN(CCCN(C)C(=O)Nc3cccc(C4C(C(=O)O)=C(C)N=C(C)C4C(=O)O)c3)CC2)c1.
What is the InChIKey of 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is QHHWRFWVWNWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-20-27(30(37)38)29(28(31(39)40)21(2)33-20)24-9-5-10-25(18-24)34-32(41)35(3)14-7-15-36-16-12-22(13-17-36)23-8-6-11-26(19-23)42-4/h5-6,8-11,18-19,22,27,29H,7,12-17H2,1-4H3,(H,34,41)(H,37,38)(H,39,40).
What are the key properties of 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 576.69 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54228140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).