CID 158592820

C34H38Br2N4O5S — CID 158592820

IUPAC—
SMILESCC1CCC2(CC1)CC1(NC(=O)NC1=O)c1cc(Br)ccc1O2.CC1CCC2(CC1)CC1(NC(=S)NC1=O)c1cc(Br)ccc1O2
InChIInChI=1S/C17H19BrN2O3.C17H19BrN2O2S/c1-10-4-6-16(7-5-10)9-17(14(21)19-15(22)20-17)12-8-11(18)2-3-13(12)23-16;1-10-4-6-16(7-5-10)9-17(14(21)19-15(23)20-17)12-8-11(18)2-3-13(12)22-16/h2-3,8,10H,4-7,9H2,1H3,(H2,19,20,21,22);2-3,8,10H,4-7,9H2,1H3,(H2,19,20,21,23)
InChIKeyHUQPJHJHGHDXDL-UHFFFAOYSA-N
MW774.58 g/mol
LogP6.60
Rot. Bonds

About CID 158592820

CID 158592820 (PubChem CID 158592820) has the molecular formula C34H38Br2N4O5S and a molecular weight of 774.58 g/mol.

Molecular Properties

Compound NameCID 158592820
PubChem CID158592820
Molecular FormulaC34H38Br2N4O5S
Molecular Weight774.58 g/mol
Exact Mass772.09
IUPAC Name—
SMILESCC1CCC2(CC1)CC1(NC(=O)NC1=O)c1cc(Br)ccc1O2.CC1CCC2(CC1)CC1(NC(=S)NC1=O)c1cc(Br)ccc1O2
InChIInChI=1S/C17H19BrN2O3.C17H19BrN2O2S/c1-10-4-6-16(7-5-10)9-17(14(21)19-15(22)20-17)12-8-11(18)2-3-13(12)23-16;1-10-4-6-16(7-5-10)9-17(14(21)19-15(23)20-17)12-8-11(18)2-3-13(12)22-16/h2-3,8,10H,4-7,9H2,1H3,(H2,19,20,21,22);2-3,8,10H,4-7,9H2,1H3,(H2,19,20,21,23)
InChIKeyHUQPJHJHGHDXDL-UHFFFAOYSA-N
XLogP6.60
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.58
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 158592820 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 67236589
CID 67236589
CID 58424801
CID 58424801
CID 159596332
CID 159596332
CID 58424261
CID 58424261
6-bromo-2-methyl-2-(pyridin-3-ylmethyl)spiro[3H-chromene-4,5'-imidazolidine]-2',4'-dione
CID 67234942
6-bromo-2,2-dimethyl-3H-chromen-4-one;6-bromo-2,2-dimethylspiro[3H-chromene-4,5'-imidazolidine]-2',4'-dione;formamide
CID 161148384
(3R)-5-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 154872521
7-bromo-4'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114673376
6-bromo-4'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715652
6-bromo-4,4-dimethylspiro[3H-chromene-2,1'-cyclopropane]
CID 22568885
CID 58197589
CID 58197589
6-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 10869704

Frequently Asked Questions

What is the IUPAC name of CID 158592820?
The IUPAC name of CID 158592820 (CID 158592820) is not available.
What is the SMILES notation for CID 158592820?
The canonical SMILES for CID 158592820 is CC1CCC2(CC1)CC1(NC(=O)NC1=O)c1cc(Br)ccc1O2.CC1CCC2(CC1)CC1(NC(=S)NC1=O)c1cc(Br)ccc1O2.
What is the InChIKey of CID 158592820?
The InChIKey is HUQPJHJHGHDXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3.C17H19BrN2O2S/c1-10-4-6-16(7-5-10)9-17(14(21)19-15(22)20-17)12-8-11(18)2-3-13(12)23-16;1-10-4-6-16(7-5-10)9-17(14(21)19-15(23)20-17)12-8-11(18)2-3-13(12)22-16/h2-3,8,10H,4-7,9H2,1H3,(H2,19,20,21,22);2-3,8,10H,4-7,9H2,1H3,(H2,19,20,21,23).
What are the key properties of CID 158592820?
CID 158592820 has a molecular weight of 774.58 g/mol, XLogP of 6.60, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158592820 is sourced from PubChem (CID 158592820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).