CID 159074785

C62H67BClN18O11 — CID 159074785

IUPAC—
SMILESCCOC(=O)c1cc(C)nn1-c1ccnc(C2CC2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C3CC3)n2)n1.Cc1cc(C(=O)O)n(-c2ccnc(C3CC3)n2)n1.O[B]OC1CC1
InChIInChI=1S/C22H22N6O3.C14H16N4O2.C12H12N4O2.C11H11ClN4O2.C3H6BO2/c1-13-11-17(28(27-13)18-9-10-24-21(26-18)15-7-8-15)22(31)25-16(19(29)20(23)30)12-14-5-3-2-4-6-14;1-3-20-14(19)11-8-9(2)17-18(11)12-6-7-15-13(16-12)10-4-5-10;1-7-6-9(12(17)18)16(15-7)10-4-5-13-11(14-10)8-2-3-8;1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;5-4-6-3-1-2-3/h2-6,9-11,15-16H,7-8,12H2,1H3,(H2,23,30)(H,25,31);6-8,10H,3-5H2,1-2H3;4-6,8H,2-3H2,1H3,(H,17,18);4-6H,3H2,1-2H3;3,5H,1-2H2
InChIKeySAFKYJNOKFLHLF-UHFFFAOYSA-N
MW1286.60 g/mol
LogP6.31
Rot. Bonds20

About CID 159074785

CID 159074785 (PubChem CID 159074785) has the molecular formula C62H67BClN18O11 and a molecular weight of 1286.60 g/mol.

Molecular Properties

Compound NameCID 159074785
PubChem CID159074785
Molecular FormulaC62H67BClN18O11
Molecular Weight1286.60 g/mol
Exact Mass1285.50
IUPAC Name—
SMILESCCOC(=O)c1cc(C)nn1-c1ccnc(C2CC2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C3CC3)n2)n1.Cc1cc(C(=O)O)n(-c2ccnc(C3CC3)n2)n1.O[B]OC1CC1
InChIInChI=1S/C22H22N6O3.C14H16N4O2.C12H12N4O2.C11H11ClN4O2.C3H6BO2/c1-13-11-17(28(27-13)18-9-10-24-21(26-18)15-7-8-15)22(31)25-16(19(29)20(23)30)12-14-5-3-2-4-6-14;1-3-20-14(19)11-8-9(2)17-18(11)12-6-7-15-13(16-12)10-4-5-10;1-7-6-9(12(17)18)16(15-7)10-4-5-13-11(14-10)8-2-3-8;1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;5-4-6-3-1-2-3/h2-6,9-11,15-16H,7-8,12H2,1H3,(H2,23,30)(H,25,31);6-8,10H,3-5H2,1-2H3;4-6,8H,2-3H2,1H3,(H,17,18);4-6H,3H2,1-2H3;3,5H,1-2H2
InChIKeySAFKYJNOKFLHLF-UHFFFAOYSA-N
XLogP6.31
TPSA383.02 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.60
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159074785?
The IUPAC name of CID 159074785 (CID 159074785) is not available.
What is the SMILES notation for CID 159074785?
The canonical SMILES for CID 159074785 is CCOC(=O)c1cc(C)nn1-c1ccnc(C2CC2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C3CC3)n2)n1.Cc1cc(C(=O)O)n(-c2ccnc(C3CC3)n2)n1.O[B]OC1CC1.
What is the InChIKey of CID 159074785?
The InChIKey is SAFKYJNOKFLHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3.C14H16N4O2.C12H12N4O2.C11H11ClN4O2.C3H6BO2/c1-13-11-17(28(27-13)18-9-10-24-21(26-18)15-7-8-15)22(31)25-16(19(29)20(23)30)12-14-5-3-2-4-6-14;1-3-20-14(19)11-8-9(2)17-18(11)12-6-7-15-13(16-12)10-4-5-10;1-7-6-9(12(17)18)16(15-7)10-4-5-13-11(14-10)8-2-3-8;1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;5-4-6-3-1-2-3/h2-6,9-11,15-16H,7-8,12H2,1H3,(H2,23,30)(H,25,31);6-8,10H,3-5H2,1-2H3;4-6,8H,2-3H2,1H3,(H,17,18);4-6H,3H2,1-2H3;3,5H,1-2H2.
What are the key properties of CID 159074785?
CID 159074785 has a molecular weight of 1286.60 g/mol, XLogP of 6.31, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159074785 is sourced from PubChem (CID 159074785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).