2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione

C38H41N5O6 — CID 154670586

About 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione

2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione (PubChem CID 154670586) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione.

Molecular Properties

• Compound Name: 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione
• PubChem CID: 154670586
• Molecular Formula: C38H41N5O6
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.31
• IUPAC Name: 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnc(N(C)C)cc23)cc(OC)c1C1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)CCCC2=O)C3)C1
• InChI: InChI=1S/C38H41N5O6/c1-40(2)35-16-28-29(17-39-35)37(46)41(3)21-30(28)23-13-33(48-4)36(34(14-23)49-5)24-18-42(19-24)25-10-9-22-20-43(38(47)27(22)15-25)31-12-11-26(44)7-6-8-32(31)45/h9-10,13-17,21,24,31H,6-8,11-12,18-20H2,1-5H3
• InChIKey: WKLYCFJHPRDPJJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione?

The IUPAC name of 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione (CID 154670586) is 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione.

What is the SMILES notation for 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione?

The canonical SMILES for 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione is COc1cc(-c2cn(C)c(=O)c3cnc(N(C)C)cc23)cc(OC)c1C1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)CCCC2=O)C3)C1.

What is the InChIKey of 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione?

The InChIKey is WKLYCFJHPRDPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-40(2)35-16-28-29(17-39-35)37(46)41(3)21-30(28)23-13-33(48-4)36(34(14-23)49-5)24-18-42(19-24)25-10-9-22-20-43(38(47)27(22)15-25)31-12-11-26(44)7-6-8-32(31)45/h9-10,13-17,21,24,31H,6-8,11-12,18-20H2,1-5H3.

What are the key properties of 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione?

2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione has a molecular weight of 663.78 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclooctane-1,5-dione is sourced from PubChem (CID 154670586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).