7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one

C32H39N7O2 — CID 164926614

About 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one

7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 164926614) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
• PubChem CID: 164926614
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
• SMILES: CN1CCN(c2ccc(Nc3ccc(-c4ccnc(N5CCC6(CCOCC6)CC5)c4)c4c3C(=O)NC4)nc2)CC1
• InChI: InChI=1S/C32H39N7O2/c1-37-14-16-38(17-15-37)24-2-5-28(34-21-24)36-27-4-3-25(26-22-35-31(40)30(26)27)23-6-11-33-29(20-23)39-12-7-32(8-13-39)9-18-41-19-10-32/h2-6,11,20-21H,7-10,12-19,22H2,1H3,(H,34,36)(H,35,40)
• InChIKey: KPOFSOPSYDJJAZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one (CID 164926614) is 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one is CN1CCN(c2ccc(Nc3ccc(-c4ccnc(N5CCC6(CCOCC6)CC5)c4)c4c3C(=O)NC4)nc2)CC1.

What is the InChIKey of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?

The InChIKey is KPOFSOPSYDJJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-37-14-16-38(17-15-37)24-2-5-28(34-21-24)36-27-4-3-25(26-22-35-31(40)30(26)27)23-6-11-33-29(20-23)39-12-7-32(8-13-39)9-18-41-19-10-32/h2-6,11,20-21H,7-10,12-19,22H2,1H3,(H,34,36)(H,35,40).

What are the key properties of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?

7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 553.71 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164926614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).