tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

C35H38N6O5 — CID 160982830

About tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 160982830) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
• PubChem CID: 160982830
• Molecular Formula: C35H38N6O5
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1
• InChI: InChI=1S/C35H38N6O5/c1-21(37-32(43)45-34(2,3)4)29(42)18-22-11-10-12-23(17-22)30-39-27-14-9-8-13-26(27)31(40-30)38-25-15-16-28-24(19-25)20-36-41(28)33(44)46-35(5,6)7/h8-17,19-21H,18H2,1-7H3,(H,37,43)(H,38,39,40)/t21-/m0/s1
• InChIKey: SZSVFPDYAZIXFY-NRFANRHFSA-N
• XLogP: 7.20
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 160982830) is tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1.

What is the InChIKey of tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The InChIKey is SZSVFPDYAZIXFY-NRFANRHFSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-21(37-32(43)45-34(2,3)4)29(42)18-22-11-10-12-23(17-22)30-39-27-14-9-8-13-26(27)31(40-30)38-25-15-16-28-24(19-25)20-36-41(28)33(44)46-35(5,6)7/h8-17,19-21H,18H2,1-7H3,(H,37,43)(H,38,39,40)/t21-/m0/s1.

What are the key properties of tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 160982830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).