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

C29H40BrN5O2 — CID 172596253

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

(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (PubChem CID 172596253) has the molecular formula C29H40BrN5O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.

Molecular Properties

• Compound Name: (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
• PubChem CID: 172596253
• Molecular Formula: C29H40BrN5O2
• Molecular Weight: 570.58 g/mol
• Exact Mass: 569.24
• IUPAC Name: (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
• SMILES: C/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1
• InChI: InChI=1S/C29H40BrN5O2/c1-3-21-25-24(18-22(30)26(21)31-23(4-2)20-8-9-20)32-28(33-27(25)34-12-7-16-36-17-15-34)37-19-29-10-5-13-35(29)14-6-11-29/h3,18,20,23H,4-17,19H2,1-2H3/b21-3-,31-26-
• InChIKey: APACXPSOHHBBCO-WOEQVQPNSA-N
• XLogP: 5.49
• TPSA: 63.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	5.49
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-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

The IUPAC name of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (CID 172596253) is (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.

What is the SMILES notation for (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

The canonical SMILES for (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is C/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.

What is the InChIKey of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

The InChIKey is APACXPSOHHBBCO-WOEQVQPNSA-N. The full InChI is InChI=1S/C29H40BrN5O2/c1-3-21-25-24(18-22(30)26(21)31-23(4-2)20-8-9-20)32-28(33-27(25)34-12-7-16-36-17-15-34)37-19-29-10-5-13-35(29)14-6-11-29/h3,18,20,23H,4-17,19H2,1-2H3/b21-3-,31-26-.

What are the key properties of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine has a molecular weight of 570.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is sourced from PubChem (CID 172596253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).