9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one

C31H35Cl2N5O3 — CID 167708777

About 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one

9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one (PubChem CID 167708777) has the molecular formula C31H35Cl2N5O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one
• PubChem CID: 167708777
• Molecular Formula: C31H35Cl2N5O3
• Molecular Weight: 596.56 g/mol
• Exact Mass: 595.21
• IUPAC Name: 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one
• SMILES: CN1CCN(c2ccc(Oc3cc(CN4CCC5(CCC(=O)OC5)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C31H35Cl2N5O3/c1-36-10-12-38(13-11-36)28-3-2-26(19-34-28)41-29-15-22(14-27(35-29)23-16-24(32)18-25(33)17-23)20-37-8-6-31(7-9-37)5-4-30(39)40-21-31/h2-3,14-19H,4-13,20-21H2,1H3
• InChIKey: ZMUXENCFSSOEDK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one (CID 167708777) is 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one is CN1CCN(c2ccc(Oc3cc(CN4CCC5(CCC(=O)OC5)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?

The InChIKey is ZMUXENCFSSOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O3/c1-36-10-12-38(13-11-36)28-3-2-26(19-34-28)41-29-15-22(14-27(35-29)23-16-24(32)18-25(33)17-23)20-37-8-6-31(7-9-37)5-4-30(39)40-21-31/h2-3,14-19H,4-13,20-21H2,1H3.

What are the key properties of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?

9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one has a molecular weight of 596.56 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one is sourced from PubChem (CID 167708777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).