CID 169205902

C20H17B4Cl2N5O5 — CID 169205902

IUPAC—
SMILES[B]C([B])(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cncc(Cl)c3)c2)c(Cl)cn1)C([B])([B])O
InChIInChI=1S/C20H17B4Cl2N5O5/c21-19(22,35)18(34,20(23,24)36)31-16-3-12(13(26)7-29-16)9-2-14(28-5-9)17(33)30-15(8-32)10-1-11(25)6-27-4-10/h1-7,15,28,32,34-36H,8H2,(H,29,31)(H,30,33)/t15-/m1/s1
InChIKeyJGLLRSGYYVDWNV-OAHLLOKOSA-N
MW521.54 g/mol
LogP-0.69
Rot. Bonds9

About CID 169205902

CID 169205902 (PubChem CID 169205902) has the molecular formula C20H17B4Cl2N5O5 and a molecular weight of 521.54 g/mol.

Molecular Properties

Compound NameCID 169205902
PubChem CID169205902
Molecular FormulaC20H17B4Cl2N5O5
Molecular Weight521.54 g/mol
Exact Mass521.10
IUPAC Name—
SMILES[B]C([B])(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cncc(Cl)c3)c2)c(Cl)cn1)C([B])([B])O
InChIInChI=1S/C20H17B4Cl2N5O5/c21-19(22,35)18(34,20(23,24)36)31-16-3-12(13(26)7-29-16)9-2-14(28-5-9)17(33)30-15(8-32)10-1-11(25)6-27-4-10/h1-7,15,28,32,34-36H,8H2,(H,29,31)(H,30,33)/t15-/m1/s1
InChIKeyJGLLRSGYYVDWNV-OAHLLOKOSA-N
XLogP-0.69
TPSA163.62 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 5-0.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169205902?
The IUPAC name of CID 169205902 (CID 169205902) is not available.
What is the SMILES notation for CID 169205902?
The canonical SMILES for CID 169205902 is [B]C([B])(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cncc(Cl)c3)c2)c(Cl)cn1)C([B])([B])O.
What is the InChIKey of CID 169205902?
The InChIKey is JGLLRSGYYVDWNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17B4Cl2N5O5/c21-19(22,35)18(34,20(23,24)36)31-16-3-12(13(26)7-29-16)9-2-14(28-5-9)17(33)30-15(8-32)10-1-11(25)6-27-4-10/h1-7,15,28,32,34-36H,8H2,(H,29,31)(H,30,33)/t15-/m1/s1.
What are the key properties of CID 169205902?
CID 169205902 has a molecular weight of 521.54 g/mol, XLogP of -0.69, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205902 is sourced from PubChem (CID 169205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).