N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide

C39H44Cl3N9O5 — CID 162377363

About N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide

N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide (PubChem CID 162377363) has the molecular formula C39H44Cl3N9O5 and a molecular weight of 825.20 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide
• PubChem CID: 162377363
• Molecular Formula: C39H44Cl3N9O5
• Molecular Weight: 825.20 g/mol
• Exact Mass: 823.25
• IUPAC Name: N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide
• SMILES: COc1nc(COc2cccc(-c3cccc(NC(=O)c4ccc(CNCCN5CCNC(=O)C5)cn4)c3Cl)c2Cl)c(Cl)cc1CNCCN1CCNC(=O)C1
• InChI: InChI=1S/C39H44Cl3N9O5/c1-55-39-26(21-44-11-15-51-17-13-46-35(53)23-51)18-29(40)32(49-39)24-56-33-7-3-5-28(37(33)42)27-4-2-6-30(36(27)41)48-38(54)31-9-8-25(20-47-31)19-43-10-14-50-16-12-45-34(52)22-50/h2-9,18,20,43-44H,10-17,19,21-24H2,1H3,(H,45,52)(H,46,53)(H,48,54)
• InChIKey: PRPSUOXPPPCUAX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 162.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.20
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide (CID 162377363) is N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide is COc1nc(COc2cccc(-c3cccc(NC(=O)c4ccc(CNCCN5CCNC(=O)C5)cn4)c3Cl)c2Cl)c(Cl)cc1CNCCN1CCNC(=O)C1.

What is the InChIKey of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide?

The InChIKey is PRPSUOXPPPCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl3N9O5/c1-55-39-26(21-44-11-15-51-17-13-46-35(53)23-51)18-29(40)32(49-39)24-56-33-7-3-5-28(37(33)42)27-4-2-6-30(36(27)41)48-38(54)31-9-8-25(20-47-31)19-43-10-14-50-16-12-45-34(52)22-50/h2-9,18,20,43-44H,10-17,19,21-24H2,1H3,(H,45,52)(H,46,53)(H,48,54).

What are the key properties of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide?

N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide has a molecular weight of 825.20 g/mol, XLogP of 3.99, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]-2-pyridinyl]methoxy]phenyl]phenyl]-5-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 162377363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).