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

C33H37Cl3N4O5 — CID 57397764

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

(2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57397764) has the molecular formula C33H37Cl3N4O5 and a molecular weight of 676.04 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
• PubChem CID: 57397764
• Molecular Formula: C33H37Cl3N4O5
• Molecular Weight: 676.04 g/mol
• Exact Mass: 674.18
• IUPAC Name: (2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
• SMILES: COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
• InChI: InChI=1S/C33H37Cl3N4O5/c1-21-14-27(35)32(28(36)15-21)45-13-12-44-30-10-8-25(17-38-30)40-29(18-37-19-31(40)41)33(42)39(24-6-7-24)20-23-16-22(4-3-11-43-2)5-9-26(23)34/h5,8-10,14-17,24,29,37H,3-4,6-7,11-13,18-20H2,1-2H3/t29-/m1/s1
• InChIKey: ZYXFJNFSNPPLBN-GDLZYMKVSA-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-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (CID 57397764) is (2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.

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

The InChIKey is ZYXFJNFSNPPLBN-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H37Cl3N4O5/c1-21-14-27(35)32(28(36)15-21)45-13-12-44-30-10-8-25(17-38-30)40-29(18-37-19-31(40)41)33(42)39(24-6-7-24)20-23-16-22(4-3-11-43-2)5-9-26(23)34/h5,8-10,14-17,24,29,37H,3-4,6-7,11-13,18-20H2,1-2H3/t29-/m1/s1.

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

(2R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-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-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57397764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).