4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide

C66H108N12O8 — CID 167611098

IUPAC4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide
SMILESCCC(C)(C)CCOc1ccc(C(=O)NCCCn2nnc3c2CCCCCC3OCC(=O)NCCC(C)(C)NC)cc1.CNC(C)(C)CCNC(=O)COC1CCCCCc2nnn(CCCCC(=O)c3ccc(OCCC(C)(C)NC)cc3)c21
InChIInChI=1S/2C33H54N6O4/c1-32(2,34-5)19-21-36-30(41)24-43-29-14-9-7-8-12-27-31(29)39(38-37-27)22-11-10-13-28(40)25-15-17-26(18-16-25)42-23-20-33(3,4)35-6;1-7-32(2,3)19-23-42-26-16-14-25(15-17-26)31(41)36-20-11-22-39-27-12-9-8-10-13-28(30(27)37-38-39)43-24-29(40)35-21-18-33(4,5)34-6/h15-18,29,34-35H,7-14,19-24H2,1-6H3,(H,36,41);14-17,28,34H,7-13,18-24H2,1-6H3,(H,35,40)(H,36,41)
InChIKeyLBHJAWFRTIWKTN-UHFFFAOYSA-N
MW1197.67 g/mol
LogP9.76
Rot. Bonds35

About 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide

4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide (PubChem CID 167611098) has the molecular formula C66H108N12O8 and a molecular weight of 1197.67 g/mol. Its IUPAC name is 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide.

Molecular Properties

Compound Name4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide
PubChem CID167611098
Molecular FormulaC66H108N12O8
Molecular Weight1197.67 g/mol
Exact Mass1196.84
IUPAC Name4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide
SMILESCCC(C)(C)CCOc1ccc(C(=O)NCCCn2nnc3c2CCCCCC3OCC(=O)NCCC(C)(C)NC)cc1.CNC(C)(C)CCNC(=O)COC1CCCCCc2nnn(CCCCC(=O)c3ccc(OCCC(C)(C)NC)cc3)c21
InChIInChI=1S/2C33H54N6O4/c1-32(2,34-5)19-21-36-30(41)24-43-29-14-9-7-8-12-27-31(29)39(38-37-27)22-11-10-13-28(40)25-15-17-26(18-16-25)42-23-20-33(3,4)35-6;1-7-32(2,3)19-23-42-26-16-14-25(15-17-26)31(41)36-20-11-22-39-27-12-9-8-10-13-28(30(27)37-38-39)43-24-29(40)35-21-18-33(4,5)34-6/h15-18,29,34-35H,7-14,19-24H2,1-6H3,(H,36,41);14-17,28,34H,7-13,18-24H2,1-6H3,(H,35,40)(H,36,41)
InChIKeyLBHJAWFRTIWKTN-UHFFFAOYSA-N
XLogP9.76
TPSA238.80 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.67
LogP ≤ 59.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide with MolForge

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Related Compounds

4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide
CID 167274788
N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide
CID 167275407
1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
CID 167638225
1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
CID 134575349
N-cyclohexyl-4-propoxybenzamide
CID 4938429
3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
CID 142474589
N-[3-(2-oxoazepan-1-yl)propyl]-2-(4-propanoylphenoxy)acetamide
CID 8916560
4-N-cyclohexyl-1-N-[2-(4-methoxyphenoxy)ethyl]benzene-1,4-dicarboxamide
CID 109044769
N-cyclohexyl-4-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820151
1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
CID 158901764
4-butoxy-N-cyclobutylbenzamide
CID 71449411
4-ethoxy-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 35417368

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide?
The IUPAC name of 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide (CID 167611098) is 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide.
What is the SMILES notation for 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide?
The canonical SMILES for 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide is CCC(C)(C)CCOc1ccc(C(=O)NCCCn2nnc3c2CCCCCC3OCC(=O)NCCC(C)(C)NC)cc1.CNC(C)(C)CCNC(=O)COC1CCCCCc2nnn(CCCCC(=O)c3ccc(OCCC(C)(C)NC)cc3)c21.
What is the InChIKey of 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide?
The InChIKey is LBHJAWFRTIWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H54N6O4/c1-32(2,34-5)19-21-36-30(41)24-43-29-14-9-7-8-12-27-31(29)39(38-37-27)22-11-10-13-28(40)25-15-17-26(18-16-25)42-23-20-33(3,4)35-6;1-7-32(2,3)19-23-42-26-16-14-25(15-17-26)31(41)36-20-11-22-39-27-12-9-8-10-13-28(30(27)37-38-39)43-24-29(40)35-21-18-33(4,5)34-6/h15-18,29,34-35H,7-14,19-24H2,1-6H3,(H,36,41);14-17,28,34H,7-13,18-24H2,1-6H3,(H,35,40)(H,36,41).
What are the key properties of 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide?
4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide has a molecular weight of 1197.67 g/mol, XLogP of 9.76, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide is sourced from PubChem (CID 167611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).