CID 178171911

C21H24BN5O — CID 178171911

IUPAC—
SMILESCC.[B]c1cnc2c(c1)CN(c1nc3nc4c(c(=O)n3cc1C)CCC4)CC2
InChIInChI=1S/C19H18BN5O.C2H6/c1-11-9-25-18(26)14-3-2-4-16(14)22-19(25)23-17(11)24-6-5-15-12(10-24)7-13(20)8-21-15;1-2/h7-9H,2-6,10H2,1H3;1-2H3
InChIKeyMONKUCHIXLLMNG-UHFFFAOYSA-N
MW373.27 g/mol
LogP1.66
Rot. Bonds1

About CID 178171911

CID 178171911 (PubChem CID 178171911) has the molecular formula C21H24BN5O and a molecular weight of 373.27 g/mol.

Molecular Properties

Compound NameCID 178171911
PubChem CID178171911
Molecular FormulaC21H24BN5O
Molecular Weight373.27 g/mol
Exact Mass373.21
IUPAC Name—
SMILESCC.[B]c1cnc2c(c1)CN(c1nc3nc4c(c(=O)n3cc1C)CCC4)CC2
InChIInChI=1S/C19H18BN5O.C2H6/c1-11-9-25-18(26)14-3-2-4-16(14)22-19(25)23-17(11)24-6-5-15-12(10-24)7-13(20)8-21-15;1-2/h7-9H,2-6,10H2,1H3;1-2H3
InChIKeyMONKUCHIXLLMNG-UHFFFAOYSA-N
XLogP1.66
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
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 178171911?
The IUPAC name of CID 178171911 (CID 178171911) is not available.
What is the SMILES notation for CID 178171911?
The canonical SMILES for CID 178171911 is CC.[B]c1cnc2c(c1)CN(c1nc3nc4c(c(=O)n3cc1C)CCC4)CC2.
What is the InChIKey of CID 178171911?
The InChIKey is MONKUCHIXLLMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BN5O.C2H6/c1-11-9-25-18(26)14-3-2-4-16(14)22-19(25)23-17(11)24-6-5-15-12(10-24)7-13(20)8-21-15;1-2/h7-9H,2-6,10H2,1H3;1-2H3.
What are the key properties of CID 178171911?
CID 178171911 has a molecular weight of 373.27 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178171911 is sourced from PubChem (CID 178171911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).