CID 174091277

C33H33BN8O3 — CID 174091277

About CID 174091277

CID 174091277 (PubChem CID 174091277) has the molecular formula C33H33BN8O3 and a molecular weight of 600.49 g/mol.

Molecular Properties

• Compound Name: CID 174091277
• PubChem CID: 174091277
• Molecular Formula: C33H33BN8O3
• Molecular Weight: 600.49 g/mol
• Exact Mass: 600.28
• IUPAC Name: —
• SMILES: [B]c1cc2c(N3CCN(C(=O)C=C)CC3C)nc(=O)n3c2nc1-c1cccc2cnn(c12)CCCOc1ccnc(C(C)C)c1-3
• InChI: InChI=1S/C33H33BN8O3/c1-5-26(43)39-13-14-40(20(4)18-39)31-23-16-24(34)28-22-9-6-8-21-17-36-41(29(21)22)12-7-15-45-25-10-11-35-27(19(2)3)30(25)42(32(23)37-28)33(44)38-31/h5-6,8-11,16-17,19-20H,1,7,12-15,18H2,2-4H3
• InChIKey: QHGLGHOTUJOCJZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 111.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174091277?

The IUPAC name of CID 174091277 (CID 174091277) is not available.

What is the SMILES notation for CID 174091277?

The canonical SMILES for CID 174091277 is [B]c1cc2c(N3CCN(C(=O)C=C)CC3C)nc(=O)n3c2nc1-c1cccc2cnn(c12)CCCOc1ccnc(C(C)C)c1-3.

What is the InChIKey of CID 174091277?

The InChIKey is QHGLGHOTUJOCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BN8O3/c1-5-26(43)39-13-14-40(20(4)18-39)31-23-16-24(34)28-22-9-6-8-21-17-36-41(29(21)22)12-7-15-45-25-10-11-35-27(19(2)3)30(25)42(32(23)37-28)33(44)38-31/h5-6,8-11,16-17,19-20H,1,7,12-15,18H2,2-4H3.

What are the key properties of CID 174091277?

CID 174091277 has a molecular weight of 600.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174091277 is sourced from PubChem (CID 174091277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).