CID 174097005

C32H37BBrN8O3 — CID 174097005

About CID 174097005

CID 174097005 (PubChem CID 174097005) has the molecular formula C32H37BBrN8O3 and a molecular weight of 672.42 g/mol.

Molecular Properties

• Compound Name: CID 174097005
• PubChem CID: 174097005
• Molecular Formula: C32H37BBrN8O3
• Molecular Weight: 672.42 g/mol
• Exact Mass: 671.23
• IUPAC Name: —
• SMILES: C=C/C(=C\c1c(C(C)=O)nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(C)[B]C)C[C@@]3(C)C[C@@H]23)c1C)c1cnc(C)nc1
• InChI: InChI=1S/C32H37BBrN8O3/c1-8-21(23-14-35-20(4)36-15-23)11-24-18(2)41(39-29(24)19(3)43)17-28(44)42-25(12-32(5)13-26(32)42)31(45)38-30-22(16-40(7)33-6)9-10-27(34)37-30/h8-11,14-15,25-26H,1,12-13,16-17H2,2-7H3,(H,37,38,45)/b21-11+/t25-,26+,32-/m0/s1
• InChIKey: KUCFIZWGQRRQOX-TULCKALSSA-N
• XLogP: 4.49
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.42
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 174097005?

The IUPAC name of CID 174097005 (CID 174097005) is not available.

What is the SMILES notation for CID 174097005?

The canonical SMILES for CID 174097005 is C=C/C(=C\c1c(C(C)=O)nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(C)[B]C)C[C@@]3(C)C[C@@H]23)c1C)c1cnc(C)nc1.

What is the InChIKey of CID 174097005?

The InChIKey is KUCFIZWGQRRQOX-TULCKALSSA-N. The full InChI is InChI=1S/C32H37BBrN8O3/c1-8-21(23-14-35-20(4)36-15-23)11-24-18(2)41(39-29(24)19(3)43)17-28(44)42-25(12-32(5)13-26(32)42)31(45)38-30-22(16-40(7)33-6)9-10-27(34)37-30/h8-11,14-15,25-26H,1,12-13,16-17H2,2-7H3,(H,37,38,45)/b21-11+/t25-,26+,32-/m0/s1.

What are the key properties of CID 174097005?

CID 174097005 has a molecular weight of 672.42 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174097005 is sourced from PubChem (CID 174097005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).