tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate

C36H39N7O7S — CID 139580274

About tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 139580274) has the molecular formula C36H39N7O7S and a molecular weight of 713.82 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 139580274
• Molecular Formula: C36H39N7O7S
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.26
• IUPAC Name: tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)O5)cc(C)cc2n1
• InChI: InChI=1S/C36H39N7O7S/c1-20-13-24(30-25(14-20)40-28(46-6)17-38-30)33-41-29-21(2)15-26-31(32(29)51-33)47-18-23(49-26)19-48-34(44)39-22-7-8-27(37-16-22)42-9-11-43(12-10-42)35(45)50-36(3,4)5/h7-8,13-17,23H,9-12,18-19H2,1-6H3,(H,39,44)
• InChIKey: LGAWIAJROQKYOM-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 150.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate (CID 139580274) is tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate is COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)O5)cc(C)cc2n1.

What is the InChIKey of tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is LGAWIAJROQKYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O7S/c1-20-13-24(30-25(14-20)40-28(46-6)17-38-30)33-41-29-21(2)15-26-31(32(29)51-33)47-18-23(49-26)19-48-34(44)39-22-7-8-27(37-16-22)42-9-11-43(12-10-42)35(45)50-36(3,4)5/h7-8,13-17,23H,9-12,18-19H2,1-6H3,(H,39,44).

What are the key properties of tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 713.82 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methoxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 139580274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).