1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide

C40H43N7O8 — CID 154672384

IUPAC1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C40H43N7O8/c1-45-21-28(25-12-15-41-18-27(25)38(45)51)23-16-32(54-2)29(33(17-23)55-3)22-46-19-24(20-46)36(49)43-14-6-4-5-13-42-30-9-7-8-26-35(30)40(53)47(39(26)52)31-10-11-34(48)44-37(31)50/h7-9,12,15-18,21,24,31,42H,4-6,10-11,13-14,19-20,22H2,1-3H3,(H,43,49)(H,44,48,50)
InChIKeyQGHNZDZAFHKMTI-UHFFFAOYSA-N
MW749.83 g/mol
LogP2.85
Rot. Bonds14

About 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide

1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide (PubChem CID 154672384) has the molecular formula C40H43N7O8 and a molecular weight of 749.83 g/mol. Its IUPAC name is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide
PubChem CID154672384
Molecular FormulaC40H43N7O8
Molecular Weight749.83 g/mol
Exact Mass749.32
IUPAC Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C40H43N7O8/c1-45-21-28(25-12-15-41-18-27(25)38(45)51)23-16-32(54-2)29(33(17-23)55-3)22-46-19-24(20-46)36(49)43-14-6-4-5-13-42-30-9-7-8-26-35(30)40(53)47(39(26)52)31-10-11-34(48)44-37(31)50/h7-9,12,15-18,21,24,31,42H,4-6,10-11,13-14,19-20,22H2,1-3H3,(H,43,49)(H,44,48,50)
InChIKeyQGHNZDZAFHKMTI-UHFFFAOYSA-N
XLogP2.85
TPSA181.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.83
LogP ≤ 52.85
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 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide?
The IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide (CID 154672384) is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide?
The InChIKey is QGHNZDZAFHKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O8/c1-45-21-28(25-12-15-41-18-27(25)38(45)51)23-16-32(54-2)29(33(17-23)55-3)22-46-19-24(20-46)36(49)43-14-6-4-5-13-42-30-9-7-8-26-35(30)40(53)47(39(26)52)31-10-11-34(48)44-37(31)50/h7-9,12,15-18,21,24,31,42H,4-6,10-11,13-14,19-20,22H2,1-3H3,(H,43,49)(H,44,48,50).
What are the key properties of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide?
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide has a molecular weight of 749.83 g/mol, XLogP of 2.85, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]azetidine-3-carboxamide is sourced from PubChem (CID 154672384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).