(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

C34H42Cl2N6O4 — CID 90943303

IUPAC(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
SMILESCN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4cc(-c5ccccc5)[nH]c4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C34H42Cl2N6O4/c1-38-16-18-39(19-17-38)27-9-13-40(14-10-27)34(12-20-43)22-28(41-23-31(37-32(41)44)26-5-3-2-4-6-26)11-15-42(34)33(45)46-24-25-7-8-29(35)30(36)21-25/h2-8,20-21,23,27-28H,9-19,22,24H2,1H3,(H,37,44)/t28-,34+/m1/s1
InChIKeyZBWHYWHVHADRIK-MYVCOICNSA-N
MW669.65 g/mol
LogP5.12
Rot. Bonds8

About (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (PubChem CID 90943303) has the molecular formula C34H42Cl2N6O4 and a molecular weight of 669.65 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
PubChem CID90943303
Molecular FormulaC34H42Cl2N6O4
Molecular Weight669.65 g/mol
Exact Mass668.26
IUPAC Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
SMILESCN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4cc(-c5ccccc5)[nH]c4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C34H42Cl2N6O4/c1-38-16-18-39(19-17-38)27-9-13-40(14-10-27)34(12-20-43)22-28(41-23-31(37-32(41)44)26-5-3-2-4-6-26)11-15-42(34)33(45)46-24-25-7-8-29(35)30(36)21-25/h2-8,20-21,23,27-28H,9-19,22,24H2,1H3,(H,37,44)/t28-,34+/m1/s1
InChIKeyZBWHYWHVHADRIK-MYVCOICNSA-N
XLogP5.12
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (CID 90943303) is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is CN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4cc(-c5ccccc5)[nH]c4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The InChIKey is ZBWHYWHVHADRIK-MYVCOICNSA-N. The full InChI is InChI=1S/C34H42Cl2N6O4/c1-38-16-18-39(19-17-38)27-9-13-40(14-10-27)34(12-20-43)22-28(41-23-31(37-32(41)44)26-5-3-2-4-6-26)11-15-42(34)33(45)46-24-25-7-8-29(35)30(36)21-25/h2-8,20-21,23,27-28H,9-19,22,24H2,1H3,(H,37,44)/t28-,34+/m1/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 669.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90943303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).