CID 123483592

C24H30BrN3O3SSi+ — CID 123483592

IUPAC—
SMILESCOCC(S)C1(C)CC(c2nc3c(ccc4cc(Br)ccc43)[nH]2)[N+]([Si])(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30BrN3O3SSi/c1-23(2,3)31-22(29)28(33)13-24(4,19(32)12-30-5)11-18(28)21-26-17-9-6-14-10-15(25)7-8-16(14)20(17)27-21/h6-10,18-19,32H,11-13H2,1-5H3,(H,26,27)/q+1
InChIKeyZUFDLAGHARVBAF-UHFFFAOYSA-N
MW548.58 g/mol
LogP5.71
Rot. Bonds4

About CID 123483592

CID 123483592 (PubChem CID 123483592) has the molecular formula C24H30BrN3O3SSi+ and a molecular weight of 548.58 g/mol.

Molecular Properties

Compound NameCID 123483592
PubChem CID123483592
Molecular FormulaC24H30BrN3O3SSi+
Molecular Weight548.58 g/mol
Exact Mass547.10
IUPAC Name—
SMILESCOCC(S)C1(C)CC(c2nc3c(ccc4cc(Br)ccc43)[nH]2)[N+]([Si])(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30BrN3O3SSi/c1-23(2,3)31-22(29)28(33)13-24(4,19(32)12-30-5)11-18(28)21-26-17-9-6-14-10-15(25)7-8-16(14)20(17)27-21/h6-10,18-19,32H,11-13H2,1-5H3,(H,26,27)/q+1
InChIKeyZUFDLAGHARVBAF-UHFFFAOYSA-N
XLogP5.71
TPSA64.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 89467373
tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate
CID 123381445
tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate
CID 123601774
tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 123601209
tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 122450858
tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 123833016
7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole
CID 159481135
tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
CID 122450861
[1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155068530
tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 146484501
tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
CID 129108095

Frequently Asked Questions

What is the IUPAC name of CID 123483592?
The IUPAC name of CID 123483592 (CID 123483592) is not available.
What is the SMILES notation for CID 123483592?
The canonical SMILES for CID 123483592 is COCC(S)C1(C)CC(c2nc3c(ccc4cc(Br)ccc43)[nH]2)[N+]([Si])(C(=O)OC(C)(C)C)C1.
What is the InChIKey of CID 123483592?
The InChIKey is ZUFDLAGHARVBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3SSi/c1-23(2,3)31-22(29)28(33)13-24(4,19(32)12-30-5)11-18(28)21-26-17-9-6-14-10-15(25)7-8-16(14)20(17)27-21/h6-10,18-19,32H,11-13H2,1-5H3,(H,26,27)/q+1.
What are the key properties of CID 123483592?
CID 123483592 has a molecular weight of 548.58 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123483592 is sourced from PubChem (CID 123483592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).