(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide

C33H37Cl3N4O5 — CID 57393557

About (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide

(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57393557) has the molecular formula C33H37Cl3N4O5 and a molecular weight of 676.04 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide
• PubChem CID: 57393557
• Molecular Formula: C33H37Cl3N4O5
• Molecular Weight: 676.04 g/mol
• Exact Mass: 674.18
• IUPAC Name: (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C33H37Cl3N4O5/c1-21-14-27(34)32(28(35)15-21)45-13-12-44-26-9-7-25(8-10-26)40-30(18-37-19-31(40)41)33(42)39(24-5-6-24)20-22-16-23(4-3-11-43-2)38-17-29(22)36/h7-10,14-17,24,30,37H,3-6,11-13,18-20H2,1-2H3/t30-/m1/s1
• InChIKey: IYVUXTQNPXKUFL-SSEXGKCCSA-N
• XLogP: 5.88
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.04
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide (CID 57393557) is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1.

What is the InChIKey of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide?

The InChIKey is IYVUXTQNPXKUFL-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H37Cl3N4O5/c1-21-14-27(34)32(28(35)15-21)45-13-12-44-26-9-7-25(8-10-26)40-30(18-37-19-31(40)41)33(42)39(24-5-6-24)20-22-16-23(4-3-11-43-2)38-17-29(22)36/h7-10,14-17,24,30,37H,3-6,11-13,18-20H2,1-2H3/t30-/m1/s1.

What are the key properties of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide?

(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 676.04 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57393557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).