CID 170575119

C20H17BN8O — CID 170575119

IUPAC—
SMILES[B]c1nc(N)c2nc(-c3cccc(-n4cc([C@H]5CCN(C)C5=O)nn4)c3)ccc2n1
InChIInChI=1S/C20H17BN8O/c1-28-8-7-13(19(28)30)16-10-29(27-26-16)12-4-2-3-11(9-12)14-5-6-15-17(23-14)18(22)25-20(21)24-15/h2-6,9-10,13H,7-8H2,1H3,(H2,22,24,25)/t13-/m1/s1
InChIKeyOVSSISPWCVSXRS-CYBMUJFWSA-N
MW396.22 g/mol
LogP0.59
Rot. Bonds3

About CID 170575119

CID 170575119 (PubChem CID 170575119) has the molecular formula C20H17BN8O and a molecular weight of 396.22 g/mol.

Molecular Properties

Compound NameCID 170575119
PubChem CID170575119
Molecular FormulaC20H17BN8O
Molecular Weight396.22 g/mol
Exact Mass396.16
IUPAC Name—
SMILES[B]c1nc(N)c2nc(-c3cccc(-n4cc([C@H]5CCN(C)C5=O)nn4)c3)ccc2n1
InChIInChI=1S/C20H17BN8O/c1-28-8-7-13(19(28)30)16-10-29(27-26-16)12-4-2-3-11(9-12)14-5-6-15-17(23-14)18(22)25-20(21)24-15/h2-6,9-10,13H,7-8H2,1H3,(H2,22,24,25)/t13-/m1/s1
InChIKeyOVSSISPWCVSXRS-CYBMUJFWSA-N
XLogP0.59
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
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 170575119?
The IUPAC name of CID 170575119 (CID 170575119) is not available.
What is the SMILES notation for CID 170575119?
The canonical SMILES for CID 170575119 is [B]c1nc(N)c2nc(-c3cccc(-n4cc([C@H]5CCN(C)C5=O)nn4)c3)ccc2n1.
What is the InChIKey of CID 170575119?
The InChIKey is OVSSISPWCVSXRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17BN8O/c1-28-8-7-13(19(28)30)16-10-29(27-26-16)12-4-2-3-11(9-12)14-5-6-15-17(23-14)18(22)25-20(21)24-15/h2-6,9-10,13H,7-8H2,1H3,(H2,22,24,25)/t13-/m1/s1.
What are the key properties of CID 170575119?
CID 170575119 has a molecular weight of 396.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170575119 is sourced from PubChem (CID 170575119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).