3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one

C25H24Br2N2O2 — CID 123463001

About 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one

3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one (PubChem CID 123463001) has the molecular formula C25H24Br2N2O2 and a molecular weight of 544.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
• PubChem CID: 123463001
• Molecular Formula: C25H24Br2N2O2
• Molecular Weight: 544.29 g/mol
• Exact Mass: 542.02
• IUPAC Name: 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(Br)cc1)N1CCC2(CC1)CN(C(=O)C=Cc1ccc(Br)cc1)C2
• InChI: InChI=1S/C25H24Br2N2O2/c26-21-7-1-19(2-8-21)5-11-23(30)28-15-13-25(14-16-28)17-29(18-25)24(31)12-6-20-3-9-22(27)10-4-20/h1-12H,13-18H2
• InChIKey: PPWLCGUEYORUON-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.29
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one (CID 123463001) is 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)N1CCC2(CC1)CN(C(=O)C=Cc1ccc(Br)cc1)C2.

What is the InChIKey of 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

The InChIKey is PPWLCGUEYORUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N2O2/c26-21-7-1-19(2-8-21)5-11-23(30)28-15-13-25(14-16-28)17-29(18-25)24(31)12-6-20-3-9-22(27)10-4-20/h1-12H,13-18H2.

What are the key properties of 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one has a molecular weight of 544.29 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 123463001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).