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

C30H34Cl2N6O3 — CID 146241148

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

9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 146241148) has the molecular formula C30H34Cl2N6O3 and a molecular weight of 597.55 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-4,9-diazaspiro[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-4,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 146241148
• Molecular Formula: C30H34Cl2N6O3
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.21
• IUPAC Name: 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
• SMILES: CN1CCN(c2ccc(Oc3cc(CN4CCC5(CC4)CNC(=O)OC5)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C30H34Cl2N6O3/c1-36-8-10-38(11-9-36)27-3-2-25(17-33-27)41-28-13-21(12-26(35-28)22-14-23(31)16-24(32)15-22)18-37-6-4-30(5-7-37)19-34-29(39)40-20-30/h2-3,12-17H,4-11,18-20H2,1H3,(H,34,39)
• InChIKey: YYOMTSLUZUSVRJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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-4,9-diazaspiro[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-4,9-diazaspiro[5.5]undecan-3-one (CID 146241148) is 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-4,9-diazaspiro[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-4,9-diazaspiro[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-4,9-diazaspiro[5.5]undecan-3-one is CN1CCN(c2ccc(Oc3cc(CN4CCC5(CC4)CNC(=O)OC5)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-4,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is YYOMTSLUZUSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O3/c1-36-8-10-38(11-9-36)27-3-2-25(17-33-27)41-28-13-21(12-26(35-28)22-14-23(31)16-24(32)15-22)18-37-6-4-30(5-7-37)19-34-29(39)40-20-30/h2-3,12-17H,4-11,18-20H2,1H3,(H,34,39).

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-4,9-diazaspiro[5.5]undecan-3-one?

9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 597.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 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-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 146241148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).