1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C28H36N4O5 — CID 118080745

About 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 118080745) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
• PubChem CID: 118080745
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
• SMILES: COC(=O)N1c2ccc(-c3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
• InChI: InChI=1S/C28H36N4O5/c1-18(2)37-27(34)31-16-19(3)32(28(35)36-6)24-12-11-22(15-25(24)31)20-7-9-21(10-8-20)26(33)30-14-13-23(17-30)29(4)5/h7-12,15,18-19,23H,13-14,16-17H2,1-6H3/t19-,23-/m0/s1
• InChIKey: JKMLTWBIMBIZGM-CVDCTZTESA-N
• XLogP: 4.46
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 118080745) is 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(-c3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C.

What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

The InChIKey is JKMLTWBIMBIZGM-CVDCTZTESA-N. The full InChI is InChI=1S/C28H36N4O5/c1-18(2)37-27(34)31-16-19(3)32(28(35)36-6)24-12-11-22(15-25(24)31)20-7-9-21(10-8-20)26(33)30-14-13-23(17-30)29(4)5/h7-12,15,18-19,23H,13-14,16-17H2,1-6H3/t19-,23-/m0/s1.

What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?

1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118080745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).