9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide

C42H42N8O7 — CID 164560502

IUPAC9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C42H42N8O7/c51-36(48-27-12-9-11-26(21-27)47-35-22-32(45-25-46-35)30-23-44-31-15-7-6-13-28(30)31)17-5-3-1-2-4-8-20-43-38(53)24-57-34-16-10-14-29-39(34)42(56)50(41(29)55)33-18-19-37(52)49-40(33)54/h6-7,9-16,21-23,25,33,44H,1-5,8,17-20,24H2,(H,43,53)(H,48,51)(H,45,46,47)(H,49,52,54)
InChIKeyCGRATIGBUINAEP-UHFFFAOYSA-N
MW770.85 g/mol
LogP5.63
Rot. Bonds17

About 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide

9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide (PubChem CID 164560502) has the molecular formula C42H42N8O7 and a molecular weight of 770.85 g/mol. Its IUPAC name is 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide.

Molecular Properties

Compound Name9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide
PubChem CID164560502
Molecular FormulaC42H42N8O7
Molecular Weight770.85 g/mol
Exact Mass770.32
IUPAC Name9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C42H42N8O7/c51-36(48-27-12-9-11-26(21-27)47-35-22-32(45-25-46-35)30-23-44-31-15-7-6-13-28(30)31)17-5-3-1-2-4-8-20-43-38(53)24-57-34-16-10-14-29-39(34)42(56)50(41(29)55)33-18-19-37(52)49-40(33)54/h6-7,9-16,21-23,25,33,44H,1-5,8,17-20,24H2,(H,43,53)(H,48,51)(H,45,46,47)(H,49,52,54)
InChIKeyCGRATIGBUINAEP-UHFFFAOYSA-N
XLogP5.63
TPSA204.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide?
The IUPAC name of 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide (CID 164560502) is 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide.
What is the SMILES notation for 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide?
The canonical SMILES for 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1.
What is the InChIKey of 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide?
The InChIKey is CGRATIGBUINAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N8O7/c51-36(48-27-12-9-11-26(21-27)47-35-22-32(45-25-46-35)30-23-44-31-15-7-6-13-28(30)31)17-5-3-1-2-4-8-20-43-38(53)24-57-34-16-10-14-29-39(34)42(56)50(41(29)55)33-18-19-37(52)49-40(33)54/h6-7,9-16,21-23,25,33,44H,1-5,8,17-20,24H2,(H,43,53)(H,48,51)(H,45,46,47)(H,49,52,54).
What are the key properties of 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide?
9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide has a molecular weight of 770.85 g/mol, XLogP of 5.63, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]nonanamide is sourced from PubChem (CID 164560502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).