tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate

C39H64BrN5O4 — CID 172595987

About tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate

tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate (PubChem CID 172595987) has the molecular formula C39H64BrN5O4 and a molecular weight of 746.88 g/mol. Its IUPAC name is tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate.

Molecular Properties

• Compound Name: tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
• PubChem CID: 172595987
• Molecular Formula: C39H64BrN5O4
• Molecular Weight: 746.88 g/mol
• Exact Mass: 745.41
• IUPAC Name: tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1.O
• InChI: InChI=1S/C39H62BrN5O3.H2O/c1-11-15-17-18-22-39(10,21-16-12-2)25-47-36-42-33-27(6)32(40)34(41-26(5)13-3)30(14-4)31(33)35(43-36)44-23-28-19-20-29(24-44)45(28)37(46)48-38(7,8)9;/h14,26,28-29H,11-13,15-25H2,1-10H3;1H2/b30-14-,41-34-
• InChIKey: WLWDKCLOGZRTDY-UFWZUVJRSA-N
• XLogP: 9.57
• TPSA: 111.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.88
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate?

The IUPAC name of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate (CID 172595987) is tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate.

What is the SMILES notation for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate?

The canonical SMILES for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1.O.

What is the InChIKey of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate?

The InChIKey is WLWDKCLOGZRTDY-UFWZUVJRSA-N. The full InChI is InChI=1S/C39H62BrN5O3.H2O/c1-11-15-17-18-22-39(10,21-16-12-2)25-47-36-42-33-27(6)32(40)34(41-26(5)13-3)30(14-4)31(33)35(43-36)44-23-28-19-20-29(24-44)45(28)37(46)48-38(7,8)9;/h14,26,28-29H,11-13,15-25H2,1-10H3;1H2/b30-14-,41-34-;.

What are the key properties of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate?

tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate has a molecular weight of 746.88 g/mol, XLogP of 9.57, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate is sourced from PubChem (CID 172595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).