2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide

C40H44N6O9 — CID 139371192

IUPAC2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OC
InChIInChI=1S/C40H44N6O9/c1-45-22-28(25-15-18-41-21-27(25)38(45)50)24-19-31(53-2)36(54-3)32(20-24)55-23-34(48)43-17-9-7-5-4-6-8-16-42-29-12-10-11-26-35(29)40(52)46(39(26)51)30-13-14-33(47)44-37(30)49/h10-12,15,18-22,30,42H,4-9,13-14,16-17,23H2,1-3H3,(H,43,48)(H,44,47,49)
InChIKeySIMJJMDLXYAUKN-UHFFFAOYSA-N
MW752.83 g/mol
LogP3.97
Rot. Bonds17

About 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide

2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide (PubChem CID 139371192) has the molecular formula C40H44N6O9 and a molecular weight of 752.83 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide.

Molecular Properties

Compound Name2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
PubChem CID139371192
Molecular FormulaC40H44N6O9
Molecular Weight752.83 g/mol
Exact Mass752.32
IUPAC Name2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OC
InChIInChI=1S/C40H44N6O9/c1-45-22-28(25-15-18-41-21-27(25)38(45)50)24-19-31(53-2)36(54-3)32(20-24)55-23-34(48)43-17-9-7-5-4-6-8-16-42-29-12-10-11-26-35(29)40(52)46(39(26)51)30-13-14-33(47)44-37(30)49/h10-12,15,18-22,30,42H,4-9,13-14,16-17,23H2,1-3H3,(H,43,48)(H,44,47,49)
InChIKeySIMJJMDLXYAUKN-UHFFFAOYSA-N
XLogP3.97
TPSA187.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The IUPAC name of 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide (CID 139371192) is 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide.
What is the SMILES notation for 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The canonical SMILES for 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The InChIKey is SIMJJMDLXYAUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O9/c1-45-22-28(25-15-18-41-21-27(25)38(45)50)24-19-31(53-2)36(54-3)32(20-24)55-23-34(48)43-17-9-7-5-4-6-8-16-42-29-12-10-11-26-35(29)40(52)46(39(26)51)30-13-14-33(47)44-37(30)49/h10-12,15,18-22,30,42H,4-9,13-14,16-17,23H2,1-3H3,(H,43,48)(H,44,47,49).
What are the key properties of 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide has a molecular weight of 752.83 g/mol, XLogP of 3.97, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide is sourced from PubChem (CID 139371192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).