(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

C33H49BrN6O3 — CID 172596556

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

(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 (PubChem CID 172596556) has the molecular formula C33H49BrN6O3 and a molecular weight of 657.70 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.

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
• PubChem CID: 172596556
• Molecular Formula: C33H49BrN6O3
• Molecular Weight: 657.70 g/mol
• Exact Mass: 656.30
• 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
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4CC(C)OCOC)c2\1
• InChI: InChI=1S/C33H49BrN6O3/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/b26-7-,35-30-
• InChIKey: VMNYMQVYUWWJQK-HPSQPBSCSA-N
• XLogP: 5.54
• TPSA: 75.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	5.54
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?

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 (CID 172596556) 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.

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?

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 is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4CC(C)OCOC)c2\1.

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?

The InChIKey is VMNYMQVYUWWJQK-HPSQPBSCSA-N. The full InChI is InChI=1S/C33H49BrN6O3/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/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?

(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 has a molecular weight of 657.70 g/mol, XLogP of 5.54, 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 is sourced from PubChem (CID 172596556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).