CID 89061498

C23H31BN4O2 — CID 89061498

IUPAC—
SMILES[B]N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3cccnc3)CC2)c1
InChIInChI=1S/C23H31BN4O2/c24-28-9-2-4-21(28)18-30-23-13-22(15-26-16-23)27-10-5-19(6-11-27)7-12-29-17-20-3-1-8-25-14-20/h1,3,8,13-16,19,21H,2,4-7,9-12,17-18H2/t21-/m0/s1
InChIKeyKXWPUSNRAURUBM-NRFANRHFSA-N
MW406.34 g/mol
LogP3.23
Rot. Bonds9

About CID 89061498

CID 89061498 (PubChem CID 89061498) has the molecular formula C23H31BN4O2 and a molecular weight of 406.34 g/mol.

Molecular Properties

Compound NameCID 89061498
PubChem CID89061498
Molecular FormulaC23H31BN4O2
Molecular Weight406.34 g/mol
Exact Mass406.25
IUPAC Name—
SMILES[B]N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3cccnc3)CC2)c1
InChIInChI=1S/C23H31BN4O2/c24-28-9-2-4-21(28)18-30-23-13-22(15-26-16-23)27-10-5-19(6-11-27)7-12-29-17-20-3-1-8-25-14-20/h1,3,8,13-16,19,21H,2,4-7,9-12,17-18H2/t21-/m0/s1
InChIKeyKXWPUSNRAURUBM-NRFANRHFSA-N
XLogP3.23
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89061498?
The IUPAC name of CID 89061498 (CID 89061498) is not available.
What is the SMILES notation for CID 89061498?
The canonical SMILES for CID 89061498 is [B]N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3cccnc3)CC2)c1.
What is the InChIKey of CID 89061498?
The InChIKey is KXWPUSNRAURUBM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31BN4O2/c24-28-9-2-4-21(28)18-30-23-13-22(15-26-16-23)27-10-5-19(6-11-27)7-12-29-17-20-3-1-8-25-14-20/h1,3,8,13-16,19,21H,2,4-7,9-12,17-18H2/t21-/m0/s1.
What are the key properties of CID 89061498?
CID 89061498 has a molecular weight of 406.34 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89061498 is sourced from PubChem (CID 89061498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).