CID 89410961

C14H21B2N3O5 — CID 89410961

IUPAC—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](c2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C14H21B2N3O5/c1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14/h5,9-14H,3-4,6-7H2,1-2H3/t9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyXATNDUCDSYAQON-FAYOZSNISA-N
MW332.96 g/mol
LogP-0.48
Rot. Bonds7

About CID 89410961

CID 89410961 (PubChem CID 89410961) has the molecular formula C14H21B2N3O5 and a molecular weight of 332.96 g/mol.

Molecular Properties

Compound NameCID 89410961
PubChem CID89410961
Molecular FormulaC14H21B2N3O5
Molecular Weight332.96 g/mol
Exact Mass333.17
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](c2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C14H21B2N3O5/c1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14/h5,9-14H,3-4,6-7H2,1-2H3/t9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyXATNDUCDSYAQON-FAYOZSNISA-N
XLogP-0.48
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.96
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89410961?
The IUPAC name of CID 89410961 (CID 89410961) is not available.
What is the SMILES notation for CID 89410961?
The canonical SMILES for CID 89410961 is [B][C@H]1C[C@@H](OC)[C@@H](c2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.
What is the InChIKey of CID 89410961?
The InChIKey is XATNDUCDSYAQON-FAYOZSNISA-N. The full InChI is InChI=1S/C14H21B2N3O5/c1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14/h5,9-14H,3-4,6-7H2,1-2H3/t9-,10-,11-,12-,13-,14-/m1/s1.
What are the key properties of CID 89410961?
CID 89410961 has a molecular weight of 332.96 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410961 is sourced from PubChem (CID 89410961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).