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

C39H43N7O7 — CID 139373725

IUPACN-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide
SMILESCOc1cc(NCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc(-c2cn(C)c(=O)c3cnccc23)c1
InChIInChI=1S/C39H43N7O7/c1-45-23-30(27-14-17-40-21-29(27)37(45)50)24-18-25(20-26(19-24)53-2)43-22-34(48)42-16-8-6-4-3-5-7-15-41-31-11-9-10-28-35(31)39(52)46(38(28)51)32-12-13-33(47)44-36(32)49/h9-11,14,17-21,23,32,41,43H,3-8,12-13,15-16,22H2,1-2H3,(H,42,48)(H,44,47,49)
InChIKeyLSUOOLDHWCXELW-UHFFFAOYSA-N
MW721.82 g/mol
LogP3.99
Rot. Bonds16

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

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide (PubChem CID 139373725) has the molecular formula C39H43N7O7 and a molecular weight of 721.82 g/mol. Its IUPAC name is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide
PubChem CID139373725
Molecular FormulaC39H43N7O7
Molecular Weight721.82 g/mol
Exact Mass721.32
IUPAC NameN-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide
SMILESCOc1cc(NCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc(-c2cn(C)c(=O)c3cnccc23)c1
InChIInChI=1S/C39H43N7O7/c1-45-23-30(27-14-17-40-21-29(27)37(45)50)24-18-25(20-26(19-24)53-2)43-22-34(48)42-16-8-6-4-3-5-7-15-41-31-11-9-10-28-35(31)39(52)46(38(28)51)32-12-13-33(47)44-36(32)49/h9-11,14,17-21,23,32,41,43H,3-8,12-13,15-16,22H2,1-2H3,(H,42,48)(H,44,47,49)
InChIKeyLSUOOLDHWCXELW-UHFFFAOYSA-N
XLogP3.99
TPSA180.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide?
The IUPAC name of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide (CID 139373725) is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide.
What is the SMILES notation for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide?
The canonical SMILES for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide is COc1cc(NCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc(-c2cn(C)c(=O)c3cnccc23)c1.
What is the InChIKey of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide?
The InChIKey is LSUOOLDHWCXELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O7/c1-45-23-30(27-14-17-40-21-29(27)37(45)50)24-18-25(20-26(19-24)53-2)43-22-34(48)42-16-8-6-4-3-5-7-15-41-31-11-9-10-28-35(31)39(52)46(38(28)51)32-12-13-33(47)44-36(32)49/h9-11,14,17-21,23,32,41,43H,3-8,12-13,15-16,22H2,1-2H3,(H,42,48)(H,44,47,49).
What are the key properties of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide?
N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide has a molecular weight of 721.82 g/mol, XLogP of 3.99, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide is sourced from PubChem (CID 139373725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).