1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide

C43H49N7O8 — CID 154672129

IUPAC1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C43H49N7O8/c1-48-24-31(28-15-18-44-21-30(28)41(48)54)26-19-35(57-2)32(36(20-26)58-3)25-49-22-27(23-49)39(52)46-17-9-7-5-4-6-8-16-45-33-12-10-11-29-38(33)43(56)50(42(29)55)34-13-14-37(51)47-40(34)53/h10-12,15,18-21,24,27,34,45H,4-9,13-14,16-17,22-23,25H2,1-3H3,(H,46,52)(H,47,51,53)
InChIKeyZMHNOTOYHUBRFP-UHFFFAOYSA-N
MW791.91 g/mol
LogP4.02
Rot. Bonds17

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

1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide (PubChem CID 154672129) has the molecular formula C43H49N7O8 and a molecular weight of 791.91 g/mol. Its IUPAC name is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
PubChem CID154672129
Molecular FormulaC43H49N7O8
Molecular Weight791.91 g/mol
Exact Mass791.36
IUPAC Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C43H49N7O8/c1-48-24-31(28-15-18-44-21-30(28)41(48)54)26-19-35(57-2)32(36(20-26)58-3)25-49-22-27(23-49)39(52)46-17-9-7-5-4-6-8-16-45-33-12-10-11-29-38(33)43(56)50(42(29)55)34-13-14-37(51)47-40(34)53/h10-12,15,18-21,24,27,34,45H,4-9,13-14,16-17,22-23,25H2,1-3H3,(H,46,52)(H,47,51,53)
InChIKeyZMHNOTOYHUBRFP-UHFFFAOYSA-N
XLogP4.02
TPSA181.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 54.02
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'}

Analyze 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide with MolForge

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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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
The IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide (CID 154672129) is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2cccc3c2C(=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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
The InChIKey is ZMHNOTOYHUBRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O8/c1-48-24-31(28-15-18-44-21-30(28)41(48)54)26-19-35(57-2)32(36(20-26)58-3)25-49-22-27(23-49)39(52)46-17-9-7-5-4-6-8-16-45-33-12-10-11-29-38(33)43(56)50(42(29)55)34-13-14-37(51)47-40(34)53/h10-12,15,18-21,24,27,34,45H,4-9,13-14,16-17,22-23,25H2,1-3H3,(H,46,52)(H,47,51,53).
What are the key properties of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide has a molecular weight of 791.91 g/mol, XLogP of 4.02, 17 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide is sourced from PubChem (CID 154672129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).