4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C32H37Cl2N5O6S — CID 70149134

IUPAC4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CCCCN3CCCC3=O)CC2)=C(C(=O)O)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C32H37Cl2N5O6S/c33-20-5-3-6-21(34)27(20)30-28(31(42)43)22(8-9-24-35-10-18-46-24)36-23(29(30)32(44)45)19-26(41)39-16-14-37(15-17-39)11-1-2-12-38-13-4-7-25(38)40/h3,5-6,10,18,30,36H,1-2,4,7-9,11-17,19H2,(H,42,43)(H,44,45)
InChIKeyUFGQNACOWIDQQI-UHFFFAOYSA-N
MW690.65 g/mol
LogP4.38
Rot. Bonds13

About 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70149134) has the molecular formula C32H37Cl2N5O6S and a molecular weight of 690.65 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70149134
Molecular FormulaC32H37Cl2N5O6S
Molecular Weight690.65 g/mol
Exact Mass689.18
IUPAC Name4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CCCCN3CCCC3=O)CC2)=C(C(=O)O)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C32H37Cl2N5O6S/c33-20-5-3-6-21(34)27(20)30-28(31(42)43)22(8-9-24-35-10-18-46-24)36-23(29(30)32(44)45)19-26(41)39-16-14-37(15-17-39)11-1-2-12-38-13-4-7-25(38)40/h3,5-6,10,18,30,36H,1-2,4,7-9,11-17,19H2,(H,42,43)(H,44,45)
InChIKeyUFGQNACOWIDQQI-UHFFFAOYSA-N
XLogP4.38
TPSA143.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70149134) is 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is O=C(O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CCCCN3CCCC3=O)CC2)=C(C(=O)O)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is UFGQNACOWIDQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O6S/c33-20-5-3-6-21(34)27(20)30-28(31(42)43)22(8-9-24-35-10-18-46-24)36-23(29(30)32(44)45)19-26(41)39-16-14-37(15-17-39)11-1-2-12-38-13-4-7-25(38)40/h3,5-6,10,18,30,36H,1-2,4,7-9,11-17,19H2,(H,42,43)(H,44,45).
What are the key properties of 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 690.65 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70149134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).