tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C34H41BrN4O6 — CID 171470236

About tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171470236) has the molecular formula C34H41BrN4O6 and a molecular weight of 681.63 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171470236
• Molecular Formula: C34H41BrN4O6
• Molecular Weight: 681.63 g/mol
• Exact Mass: 680.22
• IUPAC Name: tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(OC2CCOCC2)nc2c(OCc3ccc(CO)cc3)c(Br)c(C3CC3)cc12
• InChI: InChI=1S/C34H41BrN4O6/c1-34(2,3)45-33(41)39-17-23-14-24(39)16-38(23)31-27-15-26(22-8-9-22)28(35)30(43-19-21-6-4-20(18-40)5-7-21)29(27)36-32(37-31)44-25-10-12-42-13-11-25/h4-7,15,22-25,40H,8-14,16-19H2,1-3H3/t23-,24-/m0/s1
• InChIKey: GUMGTDRZSGJVRK-ZEQRLZLVSA-N
• XLogP: 6.10
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171470236) is tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(OC2CCOCC2)nc2c(OCc3ccc(CO)cc3)c(Br)c(C3CC3)cc12.

What is the InChIKey of tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GUMGTDRZSGJVRK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H41BrN4O6/c1-34(2,3)45-33(41)39-17-23-14-24(39)16-38(23)31-27-15-26(22-8-9-22)28(35)30(43-19-21-6-4-20(18-40)5-7-21)29(27)36-32(37-31)44-25-10-12-42-13-11-25/h4-7,15,22-25,40H,8-14,16-19H2,1-3H3/t23-,24-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 681.63 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[7-bromo-6-cyclopropyl-8-[[4-(hydroxymethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171470236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).