4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C40H45ClN10O5 — CID 172610821

About 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 172610821) has the molecular formula C40H45ClN10O5 and a molecular weight of 781.32 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 172610821
• Molecular Formula: C40H45ClN10O5
• Molecular Weight: 781.32 g/mol
• Exact Mass: 780.33
• IUPAC Name: 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: N#CC1(CNc2cccc(-c3cc(NC4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C40H45ClN10O5/c41-32-22-43-35(21-31(32)33-2-1-3-34(46-33)44-25-40(24-42)11-18-56-19-12-40)45-27-8-13-48(14-9-27)23-26-6-15-49(16-7-26)28-4-5-29-30(20-28)38(54)51(37(29)53)50-17-10-36(52)47-39(50)55/h1-5,20-22,26-27H,6-19,23,25H2,(H,43,45)(H,44,46)(H,47,52,55)
• InChIKey: QLEVPWMSMWMDPU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 176.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.32
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 172610821) is 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cccc(-c3cc(NC4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)n2)CCOCC1.

What is the InChIKey of 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is QLEVPWMSMWMDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN10O5/c41-32-22-43-35(21-31(32)33-2-1-3-34(46-33)44-25-40(24-42)11-18-56-19-12-40)45-27-8-13-48(14-9-27)23-26-6-15-49(16-7-26)28-4-5-29-30(20-28)38(54)51(37(29)53)50-17-10-36(52)47-39(50)55/h1-5,20-22,26-27H,6-19,23,25H2,(H,43,45)(H,44,46)(H,47,52,55).

What are the key properties of 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 781.32 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-chloro-2-[[1-[[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 172610821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).