4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine

C30H32Cl2N6O3 — CID 134593755

About 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine

4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine (PubChem CID 134593755) has the molecular formula C30H32Cl2N6O3 and a molecular weight of 595.53 g/mol. Its IUPAC name is 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine
• PubChem CID: 134593755
• Molecular Formula: C30H32Cl2N6O3
• Molecular Weight: 595.53 g/mol
• Exact Mass: 594.19
• IUPAC Name: 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine
• SMILES: CC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nn1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C30H32Cl2N6O3/c1-20(30-25(31)17-33-18-26(30)32)41-23-8-10-28-24(16-23)27(36-38(28)29-4-2-3-13-40-29)9-7-21-5-6-22(35-34-21)19-37-11-14-39-15-12-37/h5-10,16-18,20,29H,2-4,11-15,19H2,1H3/b9-7+
• InChIKey: XVJIRZJAMVJBDG-VQHVLOKHSA-N
• XLogP: 6.37
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine?

The IUPAC name of 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine (CID 134593755) is 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine.

What is the SMILES notation for 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine?

The canonical SMILES for 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine is CC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nn1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.

What is the InChIKey of 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine?

The InChIKey is XVJIRZJAMVJBDG-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H32Cl2N6O3/c1-20(30-25(31)17-33-18-26(30)32)41-23-8-10-28-24(16-23)27(36-38(28)29-4-2-3-13-40-29)9-7-21-5-6-22(35-34-21)19-37-11-14-39-15-12-37/h5-10,16-18,20,29H,2-4,11-15,19H2,1H3/b9-7+.

What are the key properties of 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine?

4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine has a molecular weight of 595.53 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]pyridazin-3-yl]methyl]morpholine is sourced from PubChem (CID 134593755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).