N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide

C36H35N5O9 — CID 139371172

IUPACN-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C(=O)CCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C36H35N5O9/c1-39(19-25-28(48-3)15-20(16-29(25)49-4)24-18-40(2)34(45)23-17-37-13-12-21(23)24)31(43)9-6-14-50-27-8-5-7-22-32(27)36(47)41(35(22)46)26-10-11-30(42)38-33(26)44/h5,7-8,12-13,15-18,26H,6,9-11,14,19H2,1-4H3,(H,38,42,44)
InChIKeyDNBFPSRDEXYPHO-UHFFFAOYSA-N
MW681.70 g/mol
LogP2.84
Rot. Bonds11

About N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide

N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide (PubChem CID 139371172) has the molecular formula C36H35N5O9 and a molecular weight of 681.70 g/mol. Its IUPAC name is N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide.

Molecular Properties

Compound NameN-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide
PubChem CID139371172
Molecular FormulaC36H35N5O9
Molecular Weight681.70 g/mol
Exact Mass681.24
IUPAC NameN-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C(=O)CCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C36H35N5O9/c1-39(19-25-28(48-3)15-20(16-29(25)49-4)24-18-40(2)34(45)23-17-37-13-12-21(23)24)31(43)9-6-14-50-27-8-5-7-22-32(27)36(47)41(35(22)46)26-10-11-30(42)38-33(26)44/h5,7-8,12-13,15-18,26H,6,9-11,14,19H2,1-4H3,(H,38,42,44)
InChIKeyDNBFPSRDEXYPHO-UHFFFAOYSA-N
XLogP2.84
TPSA166.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide?
The IUPAC name of N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide (CID 139371172) is N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide.
What is the SMILES notation for N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide?
The canonical SMILES for N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C(=O)CCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide?
The InChIKey is DNBFPSRDEXYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O9/c1-39(19-25-28(48-3)15-20(16-29(25)49-4)24-18-40(2)34(45)23-17-37-13-12-21(23)24)31(43)9-6-14-50-27-8-5-7-22-32(27)36(47)41(35(22)46)26-10-11-30(42)38-33(26)44/h5,7-8,12-13,15-18,26H,6,9-11,14,19H2,1-4H3,(H,38,42,44).
What are the key properties of N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide?
N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide has a molecular weight of 681.70 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-methylbutanamide is sourced from PubChem (CID 139371172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).