4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C36H45Cl2N5O5S — CID 70149239

IUPAC4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCN(CC)C1C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)O)C(c4c(Cl)cccc4Cl)C(C(=O)O)=C(CCc4nccs4)N3)CC1)C2
InChIInChI=1S/C36H45Cl2N5O5S/c1-3-41(4-2)34-21-8-9-22(34)19-23(18-21)42-13-15-43(16-14-42)29(44)20-27-32(36(47)48)33(30-24(37)6-5-7-25(30)38)31(35(45)46)26(40-27)10-11-28-39-12-17-49-28/h5-7,12,17,21-23,33-34,40H,3-4,8-11,13-16,18-20H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyQEZFUFOIUYQVFQ-UHFFFAOYSA-N
MW730.76 g/mol
LogP5.88
Rot. Bonds12

About 4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70149239) has the molecular formula C36H45Cl2N5O5S and a molecular weight of 730.76 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70149239
Molecular FormulaC36H45Cl2N5O5S
Molecular Weight730.76 g/mol
Exact Mass729.25
IUPAC Name4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCN(CC)C1C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)O)C(c4c(Cl)cccc4Cl)C(C(=O)O)=C(CCc4nccs4)N3)CC1)C2
InChIInChI=1S/C36H45Cl2N5O5S/c1-3-41(4-2)34-21-8-9-22(34)19-23(18-21)42-13-15-43(16-14-42)29(44)20-27-32(36(47)48)33(30-24(37)6-5-7-25(30)38)31(35(45)46)26(40-27)10-11-28-39-12-17-49-28/h5-7,12,17,21-23,33-34,40H,3-4,8-11,13-16,18-20H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyQEZFUFOIUYQVFQ-UHFFFAOYSA-N
XLogP5.88
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-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-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-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-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70149239) is 4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-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-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-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-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CCN(CC)C1C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)O)C(c4c(Cl)cccc4Cl)C(C(=O)O)=C(CCc4nccs4)N3)CC1)C2.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is QEZFUFOIUYQVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Cl2N5O5S/c1-3-41(4-2)34-21-8-9-22(34)19-23(18-21)42-13-15-43(16-14-42)29(44)20-27-32(36(47)48)33(30-24(37)6-5-7-25(30)38)31(35(45)46)26(40-27)10-11-28-39-12-17-49-28/h5-7,12,17,21-23,33-34,40H,3-4,8-11,13-16,18-20H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 730.76 g/mol, XLogP of 5.88, 12 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-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70149239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).