CID 158113460

C108H130ClN25O13 — CID 158113460

IUPAC—
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C4CCC(Nc5ncnc6ccc(C#N)cc56)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C4CCC(Nc5ncnc6ccc(C#N)cc56)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCNCC3)c21.N#Cc1ccc2ncnc(NC3CCC(=O)CC3)c2c1.[3H]N
InChIInChI=1S/2C36H42N8O4.C21H28N4O4.C15H14N4O.ClH.H3N/c2*1-42-33-24(4-2-6-30(33)44(36(42)47)31-13-14-32(45)41-35(31)46)5-3-19-48-27-15-17-43(18-16-27)26-10-8-25(9-11-26)40-34-28-20-23(21-37)7-12-29(28)38-22-39-34;1-24-19-14(5-3-13-29-15-9-11-22-12-10-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27;16-8-10-1-6-14-13(7-10)15(18-9-17-14)19-11-2-4-12(20)5-3-11;;/h2*2,4,6-7,12,20,22,25-27,31H,3,5,8-11,13-19H2,1H3,(H,38,39,40)(H,41,45,46);2,4,6,15,17,22H,3,5,7-13H2,1H3,(H,23,26,27);1,6-7,9,11H,2-5H2,(H,17,18,19);1H;1H3/i/hT
InChIKeyCZJOSCWRKDIAOP-MNYXATJNSA-N
MW2023.85 g/mol
LogP11.97
Rot. Bonds26

About CID 158113460

CID 158113460 (PubChem CID 158113460) has the molecular formula C108H130ClN25O13 and a molecular weight of 2023.85 g/mol.

Molecular Properties

Compound NameCID 158113460
PubChem CID158113460
Molecular FormulaC108H130ClN25O13
Molecular Weight2023.85 g/mol
Exact Mass2022.01
IUPAC Name—
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C4CCC(Nc5ncnc6ccc(C#N)cc56)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C4CCC(Nc5ncnc6ccc(C#N)cc56)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCNCC3)c21.N#Cc1ccc2ncnc(NC3CCC(=O)CC3)c2c1.[3H]N
InChIInChI=1S/2C36H42N8O4.C21H28N4O4.C15H14N4O.ClH.H3N/c2*1-42-33-24(4-2-6-30(33)44(36(42)47)31-13-14-32(45)41-35(31)46)5-3-19-48-27-15-17-43(18-16-27)26-10-8-25(9-11-26)40-34-28-20-23(21-37)7-12-29(28)38-22-39-34;1-24-19-14(5-3-13-29-15-9-11-22-12-10-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27;16-8-10-1-6-14-13(7-10)15(18-9-17-14)19-11-2-4-12(20)5-3-11;;/h2*2,4,6-7,12,20,22,25-27,31H,3,5,8-11,13-19H2,1H3,(H,38,39,40)(H,41,45,46);2,4,6,15,17,22H,3,5,7-13H2,1H3,(H,23,26,27);1,6-7,9,11H,2-5H2,(H,17,18,19);1H;1H3/i/hT
InChIKeyCZJOSCWRKDIAOP-MNYXATJNSA-N
XLogP11.97
TPSA502.37 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002023.85
LogP ≤ 511.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile;methane
CID 159462945
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethoxy)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 146599253
3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 170320481
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione
CID 170320352
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
1-methyl-3-[3-methyl-2-oxo-4-(3-piperidin-4-yloxypropyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599446
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
3-[4-(2-methoxyethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;morpholine
CID 155750823

Frequently Asked Questions

What is the IUPAC name of CID 158113460?
The IUPAC name of CID 158113460 (CID 158113460) is not available.
What is the SMILES notation for CID 158113460?
The canonical SMILES for CID 158113460 is Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C4CCC(Nc5ncnc6ccc(C#N)cc56)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C4CCC(Nc5ncnc6ccc(C#N)cc56)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCNCC3)c21.N#Cc1ccc2ncnc(NC3CCC(=O)CC3)c2c1.[3H]N.
What is the InChIKey of CID 158113460?
The InChIKey is CZJOSCWRKDIAOP-MNYXATJNSA-N. The full InChI is InChI=1S/2C36H42N8O4.C21H28N4O4.C15H14N4O.ClH.H3N/c2*1-42-33-24(4-2-6-30(33)44(36(42)47)31-13-14-32(45)41-35(31)46)5-3-19-48-27-15-17-43(18-16-27)26-10-8-25(9-11-26)40-34-28-20-23(21-37)7-12-29(28)38-22-39-34;1-24-19-14(5-3-13-29-15-9-11-22-12-10-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27;16-8-10-1-6-14-13(7-10)15(18-9-17-14)19-11-2-4-12(20)5-3-11;;/h2*2,4,6-7,12,20,22,25-27,31H,3,5,8-11,13-19H2,1H3,(H,38,39,40)(H,41,45,46);2,4,6,15,17,22H,3,5,7-13H2,1H3,(H,23,26,27);1,6-7,9,11H,2-5H2,(H,17,18,19);1H;1H3/i/hT.
What are the key properties of CID 158113460?
CID 158113460 has a molecular weight of 2023.85 g/mol, XLogP of 11.97, 26 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158113460 is sourced from PubChem (CID 158113460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).