(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane

C33H51BrN6O3S — CID 172596555

About (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane (PubChem CID 172596555) has the molecular formula C33H51BrN6O3S and a molecular weight of 691.78 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane.

Molecular Properties

• Compound Name: (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane
• PubChem CID: 172596555
• Molecular Formula: C33H51BrN6O3S
• Molecular Weight: 691.78 g/mol
• Exact Mass: 690.29
• IUPAC Name: (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4CC(C)OCOC)c2\1.S
• InChI: InChI=1S/C33H49BrN6O3.H2S/c1-6-22(3)35-30-26(7-2)29-28(16-27(30)34)36-32(42-20-33-12-8-14-39(33)15-9-13-33)37-31(29)38-18-24-10-11-25(19-38)40(24)17-23(4)43-21-41-5;/h7,16,22-25H,6,8-15,17-21H2,1-5H3;1H2/b26-7-,35-30-
• InChIKey: MKFCQVWKOVROPY-VZZAQGASSA-N
• XLogP: 5.65
• TPSA: 75.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane?

The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane (CID 172596555) is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane.

What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane?

The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4CC(C)OCOC)c2\1.S.

What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane?

The InChIKey is MKFCQVWKOVROPY-VZZAQGASSA-N. The full InChI is InChI=1S/C33H49BrN6O3.H2S/c1-6-22(3)35-30-26(7-2)29-28(16-27(30)34)36-32(42-20-33-12-8-14-39(33)15-9-13-33)37-31(29)38-18-24-10-11-25(19-38)40(24)17-23(4)43-21-41-5;/h7,16,22-25H,6,8-15,17-21H2,1-5H3;1H2/b26-7-,35-30-;.

What are the key properties of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane?

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane has a molecular weight of 691.78 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-6-imine;sulfane is sourced from PubChem (CID 172596555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).