CID 159596332

C29H28Br2KN3O7 — CID 159596332

IUPAC—
SMILESO=C1CC2(CCCOC2)Oc2ccc(Br)cc21.O=C1NC(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N1.[C-]#N.[K+]
InChIInChI=1S/C15H15BrN2O4.C13H13BrO3.CN.K/c16-9-2-3-11-10(6-9)15(12(19)17-13(20)18-15)7-14(22-11)4-1-5-21-8-14;14-9-2-3-12-10(6-9)11(15)7-13(17-12)4-1-5-16-8-13;1-2;/h2-3,6H,1,4-5,7-8H2,(H2,17,18,19,20);2-3,6H,1,4-5,7-8H2;;/q;;-1;+1
InChIKeyPLJQUDQBTPTPRI-UHFFFAOYSA-N
MW729.46 g/mol
LogP1.88
Rot. Bonds

About CID 159596332

CID 159596332 (PubChem CID 159596332) has the molecular formula C29H28Br2KN3O7 and a molecular weight of 729.46 g/mol.

Molecular Properties

Compound NameCID 159596332
PubChem CID159596332
Molecular FormulaC29H28Br2KN3O7
Molecular Weight729.46 g/mol
Exact Mass726.99
IUPAC Name—
SMILESO=C1CC2(CCCOC2)Oc2ccc(Br)cc21.O=C1NC(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N1.[C-]#N.[K+]
InChIInChI=1S/C15H15BrN2O4.C13H13BrO3.CN.K/c16-9-2-3-11-10(6-9)15(12(19)17-13(20)18-15)7-14(22-11)4-1-5-21-8-14;14-9-2-3-12-10(6-9)11(15)7-13(17-12)4-1-5-16-8-13;1-2;/h2-3,6H,1,4-5,7-8H2,(H2,17,18,19,20);2-3,6H,1,4-5,7-8H2;;/q;;-1;+1
InChIKeyPLJQUDQBTPTPRI-UHFFFAOYSA-N
XLogP1.88
TPSA135.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

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6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
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6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
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(3R)-5-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
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Frequently Asked Questions

What is the IUPAC name of CID 159596332?
The IUPAC name of CID 159596332 (CID 159596332) is not available.
What is the SMILES notation for CID 159596332?
The canonical SMILES for CID 159596332 is O=C1CC2(CCCOC2)Oc2ccc(Br)cc21.O=C1NC(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N1.[C-]#N.[K+].
What is the InChIKey of CID 159596332?
The InChIKey is PLJQUDQBTPTPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4.C13H13BrO3.CN.K/c16-9-2-3-11-10(6-9)15(12(19)17-13(20)18-15)7-14(22-11)4-1-5-21-8-14;14-9-2-3-12-10(6-9)11(15)7-13(17-12)4-1-5-16-8-13;1-2;/h2-3,6H,1,4-5,7-8H2,(H2,17,18,19,20);2-3,6H,1,4-5,7-8H2;;/q;;-1;+1.
What are the key properties of CID 159596332?
CID 159596332 has a molecular weight of 729.46 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159596332 is sourced from PubChem (CID 159596332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).