(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane

C29H44BrN5O2 — CID 172596254

About (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane (PubChem CID 172596254) has the molecular formula C29H44BrN5O2 and a molecular weight of 574.61 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-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane.

Molecular Properties

• Compound Name: (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane
• PubChem CID: 172596254
• Molecular Formula: C29H44BrN5O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 573.27
• IUPAC Name: (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.CC
• InChI: InChI=1S/C27H38BrN5O2.C2H6/c1-4-19(3)29-24-20(5-2)23-22(17-21(24)28)30-26(31-25(23)32-11-8-15-34-16-14-32)35-18-27-9-6-12-33(27)13-7-10-27;1-2/h5,17,19H,4,6-16,18H2,1-3H3;1-2H3/b20-5-,29-24-
• InChIKey: JOHGVTBZYUIRRB-YBHRTVGTSA-N
• XLogP: 6.13
• TPSA: 63.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane?

The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane (CID 172596254) is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane.

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-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane?

The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.CC.

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-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane?

The InChIKey is JOHGVTBZYUIRRB-YBHRTVGTSA-N. The full InChI is InChI=1S/C27H38BrN5O2.C2H6/c1-4-19(3)29-24-20(5-2)23-22(17-21(24)28)30-26(31-25(23)32-11-8-15-34-16-14-32)35-18-27-9-6-12-33(27)13-7-10-27;1-2/h5,17,19H,4,6-16,18H2,1-3H3;1-2H3/b20-5-,29-24-;.

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-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane?

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane has a molecular weight of 574.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane is sourced from PubChem (CID 172596254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).