CID 89063311

C22H24BN5O2 — CID 89063311

IUPAC—
SMILES[B]N(C)c1nc2[nH]c(-c3cccc(COC4CCCCO4)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H24BN5O2/c1-27-13-24-19-20(27)16-11-17(25-21(16)26-22(19)28(2)23)15-7-5-6-14(10-15)12-30-18-8-3-4-9-29-18/h5-7,10-11,13,18H,3-4,8-9,12H2,1-2H3,(H,25,26)
InChIKeyXWSYWZHASXSVBW-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.68
Rot. Bonds5

About CID 89063311

CID 89063311 (PubChem CID 89063311) has the molecular formula C22H24BN5O2 and a molecular weight of 401.28 g/mol.

Molecular Properties

Compound NameCID 89063311
PubChem CID89063311
Molecular FormulaC22H24BN5O2
Molecular Weight401.28 g/mol
Exact Mass401.20
IUPAC Name—
SMILES[B]N(C)c1nc2[nH]c(-c3cccc(COC4CCCCO4)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H24BN5O2/c1-27-13-24-19-20(27)16-11-17(25-21(16)26-22(19)28(2)23)15-7-5-6-14(10-15)12-30-18-8-3-4-9-29-18/h5-7,10-11,13,18H,3-4,8-9,12H2,1-2H3,(H,25,26)
InChIKeyXWSYWZHASXSVBW-UHFFFAOYSA-N
XLogP3.68
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89063311?
The IUPAC name of CID 89063311 (CID 89063311) is not available.
What is the SMILES notation for CID 89063311?
The canonical SMILES for CID 89063311 is [B]N(C)c1nc2[nH]c(-c3cccc(COC4CCCCO4)c3)cc2c2c1ncn2C.
What is the InChIKey of CID 89063311?
The InChIKey is XWSYWZHASXSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN5O2/c1-27-13-24-19-20(27)16-11-17(25-21(16)26-22(19)28(2)23)15-7-5-6-14(10-15)12-30-18-8-3-4-9-29-18/h5-7,10-11,13,18H,3-4,8-9,12H2,1-2H3,(H,25,26).
What are the key properties of CID 89063311?
CID 89063311 has a molecular weight of 401.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89063311 is sourced from PubChem (CID 89063311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).