2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone

C158H198N28O10 — CID 167605501

IUPAC2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone
SMILESCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CC(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)C(N)=O.CCC(=O)CCC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CCCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CCN(C)C(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.COC(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)C(N)=O.O=C(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)N1CCCC1.O=C(CCCCO)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21
InChIInChI=1S/C21H26N4O.C21H27N3O2.C20H26N4O.2C20H25N3O.C19H24N4O2.C19H24N4O.C18H21N3O/c26-20(24-10-4-5-11-24)12-16-8-9-17-21(16)25-14-18(23-19(25)13-22-17)15-6-2-1-3-7-15;25-11-5-4-8-17(26)12-16-9-10-18-21(16)24-14-19(23-20(24)13-22-18)15-6-2-1-3-7-15;1-3-23(2)19(25)11-15-9-10-16-20(15)24-13-17(22-18(24)12-21-16)14-7-5-4-6-8-14;1-2-16(24)10-8-15-9-11-17-20(15)23-13-18(22-19(23)12-21-17)14-6-4-3-5-7-14;1-2-6-16(24)11-15-9-10-17-20(15)23-13-18(22-19(23)12-21-17)14-7-4-3-5-8-14;1-25-16(19(20)24)9-13-7-8-14-18(13)23-11-15(22-17(23)10-21-14)12-5-3-2-4-6-12;1-12(19(20)24)9-14-7-8-15-18(14)23-11-16(22-17(23)10-21-15)13-5-3-2-4-6-13;1-12(22)9-14-7-8-15-18(14)21-11-16(20-17(21)10-19-15)13-5-3-2-4-6-13/h8,13-15H,1-7,9-12H2;9,13-15,25H,1-8,10-12H2;9,12-14H,3-8,10-11H2,1-2H3;2*9,12-14H,2-8,10-11H2,1H3;7,10-12,16H,2-6,8-9H2,1H3,(H2,20,24);7,10-13H,2-6,8-9H2,1H3,(H2,20,24);7,10-11,13H,2-6,8-9H2,1H3
InChIKeyKIBGXDXWHOQLMP-UHFFFAOYSA-N
MW2649.51 g/mol
LogP29.63
Rot. Bonds36

About 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone

2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 167605501) has the molecular formula C158H198N28O10 and a molecular weight of 2649.51 g/mol. Its IUPAC name is 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone
PubChem CID167605501
Molecular FormulaC158H198N28O10
Molecular Weight2649.51 g/mol
Exact Mass2647.58
IUPAC Name2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone
SMILESCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CC(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)C(N)=O.CCC(=O)CCC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CCCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CCN(C)C(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.COC(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)C(N)=O.O=C(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)N1CCCC1.O=C(CCCCO)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21
InChIInChI=1S/C21H26N4O.C21H27N3O2.C20H26N4O.2C20H25N3O.C19H24N4O2.C19H24N4O.C18H21N3O/c26-20(24-10-4-5-11-24)12-16-8-9-17-21(16)25-14-18(23-19(25)13-22-17)15-6-2-1-3-7-15;25-11-5-4-8-17(26)12-16-9-10-18-21(16)24-14-19(23-20(24)13-22-18)15-6-2-1-3-7-15;1-3-23(2)19(25)11-15-9-10-16-20(15)24-13-17(22-18(24)12-21-16)14-7-5-4-6-8-14;1-2-16(24)10-8-15-9-11-17-20(15)23-13-18(22-19(23)12-21-17)14-6-4-3-5-7-14;1-2-6-16(24)11-15-9-10-17-20(15)23-13-18(22-19(23)12-21-17)14-7-4-3-5-8-14;1-25-16(19(20)24)9-13-7-8-14-18(13)23-11-15(22-17(23)10-21-14)12-5-3-2-4-6-12;1-12(19(20)24)9-14-7-8-15-18(14)23-11-16(22-17(23)10-21-15)13-5-3-2-4-6-13;1-12(22)9-14-7-8-15-18(14)21-11-16(20-17(21)10-19-15)13-5-3-2-4-6-13/h8,13-15H,1-7,9-12H2;9,13-15,25H,1-8,10-12H2;9,12-14H,3-8,10-11H2,1-2H3;2*9,12-14H,2-8,10-11H2,1H3;7,10-12,16H,2-6,8-9H2,1H3,(H2,20,24);7,10-13H,2-6,8-9H2,1H3,(H2,20,24);7,10-11,13H,2-6,8-9H2,1H3
InChIKeyKIBGXDXWHOQLMP-UHFFFAOYSA-N
XLogP29.63
TPSA466.06 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002649.51
LogP ≤ 529.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone (CID 167605501) is 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone is CC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CC(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)C(N)=O.CCC(=O)CCC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CCCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.CCN(C)C(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.COC(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)C(N)=O.O=C(CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)N1CCCC1.O=C(CCCCO)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.
What is the InChIKey of 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is KIBGXDXWHOQLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.C21H27N3O2.C20H26N4O.2C20H25N3O.C19H24N4O2.C19H24N4O.C18H21N3O/c26-20(24-10-4-5-11-24)12-16-8-9-17-21(16)25-14-18(23-19(25)13-22-17)15-6-2-1-3-7-15;25-11-5-4-8-17(26)12-16-9-10-18-21(16)24-14-19(23-20(24)13-22-18)15-6-2-1-3-7-15;1-3-23(2)19(25)11-15-9-10-16-20(15)24-13-17(22-18(24)12-21-16)14-7-5-4-6-8-14;1-2-16(24)10-8-15-9-11-17-20(15)23-13-18(22-19(23)12-21-17)14-6-4-3-5-7-14;1-2-6-16(24)11-15-9-10-17-20(15)23-13-18(22-19(23)12-21-17)14-7-4-3-5-8-14;1-25-16(19(20)24)9-13-7-8-14-18(13)23-11-15(22-17(23)10-21-14)12-5-3-2-4-6-12;1-12(19(20)24)9-14-7-8-15-18(14)23-11-16(22-17(23)10-21-15)13-5-3-2-4-6-13;1-12(22)9-14-7-8-15-18(14)21-11-16(20-17(21)10-19-15)13-5-3-2-4-6-13/h8,13-15H,1-7,9-12H2;9,13-15,25H,1-8,10-12H2;9,12-14H,3-8,10-11H2,1-2H3;2*9,12-14H,2-8,10-11H2,1H3;7,10-12,16H,2-6,8-9H2,1H3,(H2,20,24);7,10-13H,2-6,8-9H2,1H3,(H2,20,24);7,10-11,13H,2-6,8-9H2,1H3.
What are the key properties of 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone?
2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 2649.51 g/mol, XLogP of 29.63, 36 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 167605501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).