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

C44H51N7O8 — CID 154672506

IUPAC2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C44H51N7O8/c1-49-25-32(29-15-18-45-22-31(29)42(49)55)28-20-36(58-2)33(37(21-28)59-3)26-50-23-27(24-50)19-39(53)47-17-9-7-5-4-6-8-16-46-34-12-10-11-30-40(34)44(57)51(43(30)56)35-13-14-38(52)48-41(35)54/h10-12,15,18,20-22,25,27,35,46H,4-9,13-14,16-17,19,23-24,26H2,1-3H3,(H,47,53)(H,48,52,54)
InChIKeyIEVSLDPNJJCVDC-UHFFFAOYSA-N
MW805.93 g/mol
LogP4.41
Rot. Bonds18

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

2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide (PubChem CID 154672506) has the molecular formula C44H51N7O8 and a molecular weight of 805.93 g/mol. Its IUPAC name is 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide.

Molecular Properties

Compound Name2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
PubChem CID154672506
Molecular FormulaC44H51N7O8
Molecular Weight805.93 g/mol
Exact Mass805.38
IUPAC Name2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C44H51N7O8/c1-49-25-32(29-15-18-45-22-31(29)42(49)55)28-20-36(58-2)33(37(21-28)59-3)26-50-23-27(24-50)19-39(53)47-17-9-7-5-4-6-8-16-46-34-12-10-11-30-40(34)44(57)51(43(30)56)35-13-14-38(52)48-41(35)54/h10-12,15,18,20-22,25,27,35,46H,4-9,13-14,16-17,19,23-24,26H2,1-3H3,(H,47,53)(H,48,52,54)
InChIKeyIEVSLDPNJJCVDC-UHFFFAOYSA-N
XLogP4.41
TPSA181.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 54.41
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 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The IUPAC name of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide (CID 154672506) is 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide.
What is the SMILES notation for 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The canonical SMILES for 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The InChIKey is IEVSLDPNJJCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N7O8/c1-49-25-32(29-15-18-45-22-31(29)42(49)55)28-20-36(58-2)33(37(21-28)59-3)26-50-23-27(24-50)19-39(53)47-17-9-7-5-4-6-8-16-46-34-12-10-11-30-40(34)44(57)51(43(30)56)35-13-14-38(52)48-41(35)54/h10-12,15,18,20-22,25,27,35,46H,4-9,13-14,16-17,19,23-24,26H2,1-3H3,(H,47,53)(H,48,52,54).
What are the key properties of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide has a molecular weight of 805.93 g/mol, XLogP of 4.41, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide is sourced from PubChem (CID 154672506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).