CID 166715884

C42H50N4O8S — CID 166715884

IUPAC—
SMILESCN(C)c1ccc2c(c1)S1(CCCCC1)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCOCCOCCOCCN3C(=O)C=CC3=O)cc21
InChIInChI=1S/C42H50N4O8S/c1-44(2)30-9-12-33-36(27-30)55(24-6-5-7-25-55)37-28-31(45(3)4)10-13-34(37)42(33)35-26-29(8-11-32(35)41(50)54-42)40(49)43-16-18-51-20-22-53-23-21-52-19-17-46-38(47)14-15-39(46)48/h8-15,26-28H,5-7,16-25H2,1-4H3,(H,43,49)
InChIKeyWPSLUFRVJODNOV-UHFFFAOYSA-N
MW770.95 g/mol
LogP4.71
Rot. Bonds15

About CID 166715884

CID 166715884 (PubChem CID 166715884) has the molecular formula C42H50N4O8S and a molecular weight of 770.95 g/mol.

Molecular Properties

Compound NameCID 166715884
PubChem CID166715884
Molecular FormulaC42H50N4O8S
Molecular Weight770.95 g/mol
Exact Mass770.33
IUPAC Name—
SMILESCN(C)c1ccc2c(c1)S1(CCCCC1)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCOCCOCCOCCN3C(=O)C=CC3=O)cc21
InChIInChI=1S/C42H50N4O8S/c1-44(2)30-9-12-33-36(27-30)55(24-6-5-7-25-55)37-28-31(45(3)4)10-13-34(37)42(33)35-26-29(8-11-32(35)41(50)54-42)40(49)43-16-18-51-20-22-53-23-21-52-19-17-46-38(47)14-15-39(46)48/h8-15,26-28H,5-7,16-25H2,1-4H3,(H,43,49)
InChIKeyWPSLUFRVJODNOV-UHFFFAOYSA-N
XLogP4.71
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 159608068
CID 159608068
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
CID 139208903
3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 146240127
CID 157022976
CID 157022976
1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide
CID 167427761
N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 177223010
CID 161240844
CID 161240844
2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 135278090
CID 157022975
CID 157022975
3',6'-bis(dimethylamino)-1-oxo-N-phosphanylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 145079760
3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 162474958

Frequently Asked Questions

What is the IUPAC name of CID 166715884?
The IUPAC name of CID 166715884 (CID 166715884) is not available.
What is the SMILES notation for CID 166715884?
The canonical SMILES for CID 166715884 is CN(C)c1ccc2c(c1)S1(CCCCC1)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCOCCOCCOCCN3C(=O)C=CC3=O)cc21.
What is the InChIKey of CID 166715884?
The InChIKey is WPSLUFRVJODNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O8S/c1-44(2)30-9-12-33-36(27-30)55(24-6-5-7-25-55)37-28-31(45(3)4)10-13-34(37)42(33)35-26-29(8-11-32(35)41(50)54-42)40(49)43-16-18-51-20-22-53-23-21-52-19-17-46-38(47)14-15-39(46)48/h8-15,26-28H,5-7,16-25H2,1-4H3,(H,43,49).
What are the key properties of CID 166715884?
CID 166715884 has a molecular weight of 770.95 g/mol, XLogP of 4.71, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166715884 is sourced from PubChem (CID 166715884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).