tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane

C33H49BrN6O3S — CID 172596506

About tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane

tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane (PubChem CID 172596506) has the molecular formula C33H49BrN6O3S and a molecular weight of 689.77 g/mol. Its IUPAC name is tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane
• PubChem CID: 172596506
• Molecular Formula: C33H49BrN6O3S
• Molecular Weight: 689.77 g/mol
• Exact Mass: 688.28
• IUPAC Name: tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1.S
• InChI: InChI=1S/C33H47BrN6O3.H2S/c1-7-21(3)35-28-24(8-2)27-26(17-25(28)34)36-30(42-20-33-13-9-15-39(33)16-10-14-33)37-29(27)38-18-22-11-12-23(19-38)40(22)31(41)43-32(4,5)6;/h8,17,21-23H,7,9-16,18-20H2,1-6H3;1H2/b24-8-,35-28-
• InChIKey: NYSLPJHXRGDLCW-IVRKFJJKSA-N
• XLogP: 6.58
• TPSA: 83.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane?

The IUPAC name of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane (CID 172596506) is tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane.

What is the SMILES notation for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane?

The canonical SMILES for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1.S.

What is the InChIKey of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane?

The InChIKey is NYSLPJHXRGDLCW-IVRKFJJKSA-N. The full InChI is InChI=1S/C33H47BrN6O3.H2S/c1-7-21(3)35-28-24(8-2)27-26(17-25(28)34)36-30(42-20-33-13-9-15-39(33)16-10-14-33)37-29(27)38-18-22-11-12-23(19-38)40(22)31(41)43-32(4,5)6;/h8,17,21-23H,7,9-16,18-20H2,1-6H3;1H2/b24-8-,35-28-;.

What are the key properties of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane?

tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane has a molecular weight of 689.77 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane is sourced from PubChem (CID 172596506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).