CID 158028013

C46H57BBrN8O8 — CID 158028013

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(O)cc3)cn3cncc23)CC1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Br)cn3cncc23)CC1.O[B]Oc1ccc(O)cc1
InChIInChI=1S/C23H28N4O3.C17H23BrN4O2.C6H6BO3/c1-23(2,3)30-22(29)26-10-8-18(9-11-26)25-20-12-17(14-27-15-24-13-21(20)27)16-4-6-19(28)7-5-16;1-17(2,3)24-16(23)21-6-4-13(5-7-21)20-14-8-12(18)10-22-11-19-9-15(14)22;8-5-1-3-6(4-2-5)10-7-9/h4-7,12-15,18,25,28H,8-11H2,1-3H3;8-11,13,20H,4-7H2,1-3H3;1-4,8-9H
InChIKeyKWSQSVDROOHIPK-UHFFFAOYSA-N
MW940.73 g/mol
LogP8.72
Rot. Bonds7

About CID 158028013

CID 158028013 (PubChem CID 158028013) has the molecular formula C46H57BBrN8O8 and a molecular weight of 940.73 g/mol.

Molecular Properties

Compound NameCID 158028013
PubChem CID158028013
Molecular FormulaC46H57BBrN8O8
Molecular Weight940.73 g/mol
Exact Mass939.36
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(O)cc3)cn3cncc23)CC1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Br)cn3cncc23)CC1.O[B]Oc1ccc(O)cc1
InChIInChI=1S/C23H28N4O3.C17H23BrN4O2.C6H6BO3/c1-23(2,3)30-22(29)26-10-8-18(9-11-26)25-20-12-17(14-27-15-24-13-21(20)27)16-4-6-19(28)7-5-16;1-17(2,3)24-16(23)21-6-4-13(5-7-21)20-14-8-12(18)10-22-11-19-9-15(14)22;8-5-1-3-6(4-2-5)10-7-9/h4-7,12-15,18,25,28H,8-11H2,1-3H3;8-11,13,20H,4-7H2,1-3H3;1-4,8-9H
InChIKeyKWSQSVDROOHIPK-UHFFFAOYSA-N
XLogP8.72
TPSA187.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.73
LogP ≤ 58.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 158028013?
The IUPAC name of CID 158028013 (CID 158028013) is not available.
What is the SMILES notation for CID 158028013?
The canonical SMILES for CID 158028013 is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(O)cc3)cn3cncc23)CC1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Br)cn3cncc23)CC1.O[B]Oc1ccc(O)cc1.
What is the InChIKey of CID 158028013?
The InChIKey is KWSQSVDROOHIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C17H23BrN4O2.C6H6BO3/c1-23(2,3)30-22(29)26-10-8-18(9-11-26)25-20-12-17(14-27-15-24-13-21(20)27)16-4-6-19(28)7-5-16;1-17(2,3)24-16(23)21-6-4-13(5-7-21)20-14-8-12(18)10-22-11-19-9-15(14)22;8-5-1-3-6(4-2-5)10-7-9/h4-7,12-15,18,25,28H,8-11H2,1-3H3;8-11,13,20H,4-7H2,1-3H3;1-4,8-9H.
What are the key properties of CID 158028013?
CID 158028013 has a molecular weight of 940.73 g/mol, XLogP of 8.72, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158028013 is sourced from PubChem (CID 158028013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).