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

C40H44N8O8 — CID 154672495

IUPAC(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC[C@H]1C(=O)NCCN(C)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H44N8O8/c1-45(16-13-42-29-7-5-6-25-35(29)40(54)48(39(25)53)31-8-9-34(49)44-37(31)51)17-14-43-36(50)30-11-15-47(30)22-28-32(55-3)18-23(19-33(28)56-4)27-21-46(2)38(52)26-20-41-12-10-24(26)27/h5-7,10,12,18-21,30-31,42H,8-9,11,13-17,22H2,1-4H3,(H,43,50)(H,44,49,51)/t30-,31?/m0/s1
InChIKeyXJGBWPQQAJGZRX-FSRLHOSWSA-N
MW764.84 g/mol
LogP1.75
Rot. Bonds14

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

(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide (PubChem CID 154672495) has the molecular formula C40H44N8O8 and a molecular weight of 764.84 g/mol. Its IUPAC name is (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide
PubChem CID154672495
Molecular FormulaC40H44N8O8
Molecular Weight764.84 g/mol
Exact Mass764.33
IUPAC Name(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC[C@H]1C(=O)NCCN(C)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H44N8O8/c1-45(16-13-42-29-7-5-6-25-35(29)40(54)48(39(25)53)31-8-9-34(49)44-37(31)51)17-14-43-36(50)30-11-15-47(30)22-28-32(55-3)18-23(19-33(28)56-4)27-21-46(2)38(52)26-20-41-12-10-24(26)27/h5-7,10,12,18-21,30-31,42H,8-9,11,13-17,22H2,1-4H3,(H,43,50)(H,44,49,51)/t30-,31?/m0/s1
InChIKeyXJGBWPQQAJGZRX-FSRLHOSWSA-N
XLogP1.75
TPSA184.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide (CID 154672495) is (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC[C@H]1C(=O)NCCN(C)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide?
The InChIKey is XJGBWPQQAJGZRX-FSRLHOSWSA-N. The full InChI is InChI=1S/C40H44N8O8/c1-45(16-13-42-29-7-5-6-25-35(29)40(54)48(39(25)53)31-8-9-34(49)44-37(31)51)17-14-43-36(50)30-11-15-47(30)22-28-32(55-3)18-23(19-33(28)56-4)27-21-46(2)38(52)26-20-41-12-10-24(26)27/h5-7,10,12,18-21,30-31,42H,8-9,11,13-17,22H2,1-4H3,(H,43,50)(H,44,49,51)/t30-,31?/m0/s1.
What are the key properties of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide?
(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide has a molecular weight of 764.84 g/mol, XLogP of 1.75, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 154672495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).