CID 168909797

C19H26B2N5O3Se — CID 168909797

IUPAC—
SMILESC[C@H](Oc1cc(N2CCB(C#N)C3(CC3)C2)nc(C(=O)O)n1)C1CCCN1C.[B][Se]
InChIInChI=1S/C19H26BN5O3.BSe/c1-13(14-4-3-8-24(14)2)28-16-10-15(22-17(23-16)18(26)27)25-9-7-20(12-21)19(11-25)5-6-19;1-2/h10,13-14H,3-9,11H2,1-2H3,(H,26,27);/t13-,14?;/m0./s1
InChIKeyNLQIASBTQAYTNX-GPFYXIAXSA-N
MW473.03 g/mol
LogP1.19
Rot. Bonds5

About CID 168909797

CID 168909797 (PubChem CID 168909797) has the molecular formula C19H26B2N5O3Se and a molecular weight of 473.03 g/mol.

Molecular Properties

Compound NameCID 168909797
PubChem CID168909797
Molecular FormulaC19H26B2N5O3Se
Molecular Weight473.03 g/mol
Exact Mass474.14
IUPAC Name—
SMILESC[C@H](Oc1cc(N2CCB(C#N)C3(CC3)C2)nc(C(=O)O)n1)C1CCCN1C.[B][Se]
InChIInChI=1S/C19H26BN5O3.BSe/c1-13(14-4-3-8-24(14)2)28-16-10-15(22-17(23-16)18(26)27)25-9-7-20(12-21)19(11-25)5-6-19;1-2/h10,13-14H,3-9,11H2,1-2H3,(H,26,27);/t13-,14?;/m0./s1
InChIKeyNLQIASBTQAYTNX-GPFYXIAXSA-N
XLogP1.19
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.03
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 168909797?
The IUPAC name of CID 168909797 (CID 168909797) is not available.
What is the SMILES notation for CID 168909797?
The canonical SMILES for CID 168909797 is C[C@H](Oc1cc(N2CCB(C#N)C3(CC3)C2)nc(C(=O)O)n1)C1CCCN1C.[B][Se].
What is the InChIKey of CID 168909797?
The InChIKey is NLQIASBTQAYTNX-GPFYXIAXSA-N. The full InChI is InChI=1S/C19H26BN5O3.BSe/c1-13(14-4-3-8-24(14)2)28-16-10-15(22-17(23-16)18(26)27)25-9-7-20(12-21)19(11-25)5-6-19;1-2/h10,13-14H,3-9,11H2,1-2H3,(H,26,27);/t13-,14?;/m0./s1.
What are the key properties of CID 168909797?
CID 168909797 has a molecular weight of 473.03 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168909797 is sourced from PubChem (CID 168909797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).