tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C36H43N7O5 — CID 169258299

About tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 169258299) has the molecular formula C36H43N7O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 169258299
• Molecular Formula: C36H43N7O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.33
• IUPAC Name: tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2ccc(NC(=O)OC(C)(C)C)c3cnc(Nc4ccc5c(c4)CN(C)CC5)nc23)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C36H43N7O5/c1-21-26(18-37-31-30(21)43(15-16-46-31)34(45)48-36(5,6)7)25-11-12-28(40-33(44)47-35(2,3)4)27-19-38-32(41-29(25)27)39-24-10-9-22-13-14-42(8)20-23(22)17-24/h9-12,17-19H,13-16,20H2,1-8H3,(H,40,44)(H,38,39,41)
• InChIKey: IXKMBHPSWCGPQI-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 169258299) is tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2ccc(NC(=O)OC(C)(C)C)c3cnc(Nc4ccc5c(c4)CN(C)CC5)nc23)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is IXKMBHPSWCGPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O5/c1-21-26(18-37-31-30(21)43(15-16-46-31)34(45)48-36(5,6)7)25-11-12-28(40-33(44)47-35(2,3)4)27-19-38-32(41-29(25)27)39-24-10-9-22-13-14-42(8)20-23(22)17-24/h9-12,17-19H,13-16,20H2,1-8H3,(H,40,44)(H,38,39,41).

What are the key properties of tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 653.78 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 169258299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).