2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide

C28H34ClN5O6 — CID 58833590

About 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide

2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide (PubChem CID 58833590) has the molecular formula C28H34ClN5O6 and a molecular weight of 572.06 g/mol. Its IUPAC name is 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide
• PubChem CID: 58833590
• Molecular Formula: C28H34ClN5O6
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide
• SMILES: [C-]#[N+]c1cc(OCCCNC(=O)COc2ccc(C3=NNC(=O)CC3)cc2Cl)ccc1OC[C@@H](O)CNC(C)C
• InChI: InChI=1S/C28H34ClN5O6/c1-18(2)32-15-20(35)16-39-26-9-6-21(14-24(26)30-3)38-12-4-11-31-28(37)17-40-25-8-5-19(13-22(25)29)23-7-10-27(36)34-33-23/h5-6,8-9,13-14,18,20,32,35H,4,7,10-12,15-17H2,1-2H3,(H,31,37)(H,34,36)/t20-/m0/s1
• InChIKey: ZSWGOSUKCPUPNU-FQEVSTJZSA-N
• XLogP: 3.21
• TPSA: 134.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide?

The IUPAC name of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide (CID 58833590) is 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide.

What is the SMILES notation for 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide?

The canonical SMILES for 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide is [C-]#[N+]c1cc(OCCCNC(=O)COc2ccc(C3=NNC(=O)CC3)cc2Cl)ccc1OC[C@@H](O)CNC(C)C.

What is the InChIKey of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide?

The InChIKey is ZSWGOSUKCPUPNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34ClN5O6/c1-18(2)32-15-20(35)16-39-26-9-6-21(14-24(26)30-3)38-12-4-11-31-28(37)17-40-25-8-5-19(13-22(25)29)23-7-10-27(36)34-33-23/h5-6,8-9,13-14,18,20,32,35H,4,7,10-12,15-17H2,1-2H3,(H,31,37)(H,34,36)/t20-/m0/s1.

What are the key properties of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide?

2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide has a molecular weight of 572.06 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide is sourced from PubChem (CID 58833590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).