(2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide

C26H26Cl2N4O4 — CID 57396898

IUPAC(2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)NCc3ccccc3)cn2)c(Cl)c1
InChIInChI=1S/C26H26Cl2N4O4/c1-17-11-20(27)25(21(28)12-17)36-10-9-35-23-8-7-19(14-30-23)32-22(15-29-16-24(32)33)26(34)31-13-18-5-3-2-4-6-18/h2-8,11-12,14,22,29H,9-10,13,15-16H2,1H3,(H,31,34)/t22-/m1/s1
InChIKeyLXSPXKHJUVGPDJ-JOCHJYFZSA-N
MW529.42 g/mol
LogP3.78
Rot. Bonds9

About (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide

(2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57396898) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
PubChem CID57396898
Molecular FormulaC26H26Cl2N4O4
Molecular Weight529.42 g/mol
Exact Mass528.13
IUPAC Name(2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)NCc3ccccc3)cn2)c(Cl)c1
InChIInChI=1S/C26H26Cl2N4O4/c1-17-11-20(27)25(21(28)12-17)36-10-9-35-23-8-7-19(14-30-23)32-22(15-29-16-24(32)33)26(34)31-13-18-5-3-2-4-6-18/h2-8,11-12,14,22,29H,9-10,13,15-16H2,1H3,(H,31,34)/t22-/m1/s1
InChIKeyLXSPXKHJUVGPDJ-JOCHJYFZSA-N
XLogP3.78
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (CID 57396898) is (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)NCc3ccccc3)cn2)c(Cl)c1.
What is the InChIKey of (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is LXSPXKHJUVGPDJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-17-11-20(27)25(21(28)12-17)36-10-9-35-23-8-7-19(14-30-23)32-22(15-29-16-24(32)33)26(34)31-13-18-5-3-2-4-6-18/h2-8,11-12,14,22,29H,9-10,13,15-16H2,1H3,(H,31,34)/t22-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57396898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).