CID 174110756

C21H20BN5O4 — CID 174110756

About CID 174110756

CID 174110756 (PubChem CID 174110756) has the molecular formula C21H20BN5O4 and a molecular weight of 417.23 g/mol.

Molecular Properties

• Compound Name: CID 174110756
• PubChem CID: 174110756
• Molecular Formula: C21H20BN5O4
• Molecular Weight: 417.23 g/mol
• Exact Mass: 417.16
• IUPAC Name: —
• SMILES: [B]c1cc2c(=O)c(C(=O)O)cn3c2c(c1N1CCN(c2ncccn2)CC1)OC[C@@H]3C
• InChI: InChI=1S/C21H20BN5O4/c1-12-11-31-19-16-13(18(28)14(20(29)30)10-27(12)16)9-15(22)17(19)25-5-7-26(8-6-25)21-23-3-2-4-24-21/h2-4,9-10,12H,5-8,11H2,1H3,(H,29,30)/t12-/m0/s1
• InChIKey: VQHOXMPTTUYGNT-LBPRGKRZSA-N
• XLogP: 0.56
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.23
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174110756?

The IUPAC name of CID 174110756 (CID 174110756) is not available.

What is the SMILES notation for CID 174110756?

The canonical SMILES for CID 174110756 is [B]c1cc2c(=O)c(C(=O)O)cn3c2c(c1N1CCN(c2ncccn2)CC1)OC[C@@H]3C.

What is the InChIKey of CID 174110756?

The InChIKey is VQHOXMPTTUYGNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20BN5O4/c1-12-11-31-19-16-13(18(28)14(20(29)30)10-27(12)16)9-15(22)17(19)25-5-7-26(8-6-25)21-23-3-2-4-24-21/h2-4,9-10,12H,5-8,11H2,1H3,(H,29,30)/t12-/m0/s1.

What are the key properties of CID 174110756?

CID 174110756 has a molecular weight of 417.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174110756 is sourced from PubChem (CID 174110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).