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]-N-methylazetidine-3-carboxamide

C44H51N7O8 — CID 154672241

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]-N-methylazetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)N(C)CCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C44H51N7O8/c1-48(19-10-8-6-5-7-9-17-46-34-13-11-12-30-39(34)44(57)51(43(30)56)35-14-15-38(52)47-40(35)53)41(54)28-23-50(24-28)26-33-36(58-3)20-27(21-37(33)59-4)32-25-49(2)42(55)31-22-45-18-16-29(31)32/h11-13,16,18,20-22,25,28,35,46H,5-10,14-15,17,19,23-24,26H2,1-4H3,(H,47,52,53)
InChIKeyLJEMYWDWJXSSHW-UHFFFAOYSA-N
MW805.93 g/mol
LogP4.36
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]-N-methylazetidine-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]-N-methylazetidine-3-carboxamide (PubChem CID 154672241) has the molecular formula C44H51N7O8 and a molecular weight of 805.93 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]-N-methylazetidine-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]-N-methylazetidine-3-carboxamide
PubChem CID154672241
Molecular FormulaC44H51N7O8
Molecular Weight805.93 g/mol
Exact Mass805.38
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]-N-methylazetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)N(C)CCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C44H51N7O8/c1-48(19-10-8-6-5-7-9-17-46-34-13-11-12-30-39(34)44(57)51(43(30)56)35-14-15-38(52)47-40(35)53)41(54)28-23-50(24-28)26-33-36(58-3)20-27(21-37(33)59-4)32-25-49(2)42(55)31-22-45-18-16-29(31)32/h11-13,16,18,20-22,25,28,35,46H,5-10,14-15,17,19,23-24,26H2,1-4H3,(H,47,52,53)
InChIKeyLJEMYWDWJXSSHW-UHFFFAOYSA-N
XLogP4.36
TPSA172.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-methylazetidine-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]-N-methylazetidine-3-carboxamide (CID 154672241) 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]-N-methylazetidine-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]-N-methylazetidine-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]-N-methylazetidine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)N(C)CCCCCCCCNc2cccc3c2C(=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]-N-methylazetidine-3-carboxamide?
The InChIKey is LJEMYWDWJXSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N7O8/c1-48(19-10-8-6-5-7-9-17-46-34-13-11-12-30-39(34)44(57)51(43(30)56)35-14-15-38(52)47-40(35)53)41(54)28-23-50(24-28)26-33-36(58-3)20-27(21-37(33)59-4)32-25-49(2)42(55)31-22-45-18-16-29(31)32/h11-13,16,18,20-22,25,28,35,46H,5-10,14-15,17,19,23-24,26H2,1-4H3,(H,47,52,53).
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]-N-methylazetidine-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]-N-methylazetidine-3-carboxamide has a molecular weight of 805.93 g/mol, XLogP of 4.36, 17 rotatable bonds, 2 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]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 154672241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).