8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide

C40H49N9O7 — CID 146396636

IUPAC8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)CCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C40H49N9O7/c1-4-26(22-50)44-40-46-35(34-36(47-40)48(23-42-34)24(2)3)41-21-25-14-16-27(17-15-25)43-31(51)13-8-6-5-7-9-20-56-30-12-10-11-28-33(30)39(55)49(38(28)54)29-18-19-32(52)45-37(29)53/h10-12,14-17,23-24,26,29,50H,4-9,13,18-22H2,1-3H3,(H,43,51)(H,45,52,53)(H2,41,44,46,47)/t26-,29?/m1/s1
InChIKeyDIMDGWZBOSSHNE-QZWVJJBASA-N
MW767.89 g/mol
LogP4.96
Rot. Bonds19

About 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide

8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide (PubChem CID 146396636) has the molecular formula C40H49N9O7 and a molecular weight of 767.89 g/mol. Its IUPAC name is 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide.

Molecular Properties

Compound Name8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide
PubChem CID146396636
Molecular FormulaC40H49N9O7
Molecular Weight767.89 g/mol
Exact Mass767.38
IUPAC Name8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)CCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C40H49N9O7/c1-4-26(22-50)44-40-46-35(34-36(47-40)48(23-42-34)24(2)3)41-21-25-14-16-27(17-15-25)43-31(51)13-8-6-5-7-9-20-56-30-12-10-11-28-33(30)39(55)49(38(28)54)29-18-19-32(52)45-37(29)53/h10-12,14-17,23-24,26,29,50H,4-9,13,18-22H2,1-3H3,(H,43,51)(H,45,52,53)(H2,41,44,46,47)/t26-,29?/m1/s1
InChIKeyDIMDGWZBOSSHNE-QZWVJJBASA-N
XLogP4.96
TPSA209.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.89
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
CID 166007652
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]methyl]acetamide
CID 134511289
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 167677444
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 169257409
6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-methylhexanamide
CID 155279746
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-(methylamino)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 167004668

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide?
The IUPAC name of 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide (CID 146396636) is 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide.
What is the SMILES notation for 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide?
The canonical SMILES for 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide is CC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)CCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide?
The InChIKey is DIMDGWZBOSSHNE-QZWVJJBASA-N. The full InChI is InChI=1S/C40H49N9O7/c1-4-26(22-50)44-40-46-35(34-36(47-40)48(23-42-34)24(2)3)41-21-25-14-16-27(17-15-25)43-31(51)13-8-6-5-7-9-20-56-30-12-10-11-28-33(30)39(55)49(38(28)54)29-18-19-32(52)45-37(29)53/h10-12,14-17,23-24,26,29,50H,4-9,13,18-22H2,1-3H3,(H,43,51)(H,45,52,53)(H2,41,44,46,47)/t26-,29?/m1/s1.
What are the key properties of 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide?
8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide has a molecular weight of 767.89 g/mol, XLogP of 4.96, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]octanamide is sourced from PubChem (CID 146396636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).