11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C155H125N53O10 — CID 158436670

IUPAC11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCC(=O)c1cccc(Cn2c3ncnc4c(ncn4Cc4ccccc4C(C)=O)c-3nc2=O)c1.CNc1ccccc1Cn1cnc2c3nc(=O)n(Cc4cccc(C)c4)c-3ncnc21.Cc1cccc(Cn2c3ncnc4c(ncn4Cc4ccccc4NO)c-3nc2=O)c1.O=C1CC2(c3ccc(CO)cc3)C(=NC=Nc3c2ncn3Cc2ccc(-n3ccnn3)cc2)N1Cc1ccc(-n2cccn2)cc1.O=c1nc2c3ncn(Cc4ccc(-n5ccnn5)cc4)c3ncnc-2n1Cc1ccc(-n2cccn2)cc1.O=c1nc2c3ncn(Cc4ccccc4-n4ccnn4)c3ncnc-2n1Cc1cccc(-n2ccnn2)c1
InChIInChI=1S/C34H28N10O2.C26H19N11O.C25H18N12O.C25H20N6O3.C23H21N7O.C22H19N7O2/c45-21-26-2-8-27(9-3-26)34-18-30(46)42(20-25-6-10-28(11-7-25)43-16-1-14-39-43)33(34)36-22-35-32-31(34)37-23-41(32)19-24-4-12-29(13-5-24)44-17-15-38-40-44;38-26-32-23-22-24(34(17-29-22)14-18-2-8-21(9-3-18)37-13-11-30-33-37)27-16-28-25(23)35(26)15-19-4-6-20(7-5-19)36-12-1-10-31-36;38-25-31-22-21-23(34(16-28-21)14-18-5-1-2-7-20(18)37-11-9-30-33-37)26-15-27-24(22)35(25)13-17-4-3-6-19(12-17)36-10-8-29-32-36;1-15(32)18-8-5-6-17(10-18)11-31-24-22(29-25(31)34)21-23(26-13-27-24)30(14-28-21)12-19-7-3-4-9-20(19)16(2)33;1-15-6-5-7-16(10-15)11-30-22-20(28-23(30)31)19-21(25-13-26-22)29(14-27-19)12-17-8-3-4-9-18(17)24-2;1-14-5-4-6-15(9-14)10-29-21-19(26-22(29)30)18-20(23-12-24-21)28(13-25-18)11-16-7-2-3-8-17(16)27-31/h1-17,22-23,45H,18-21H2;1-13,16-17H,14-15H2;1-12,15-16H,13-14H2;3-10,13-14H,11-12H2,1-2H3;3-10,13-14,24H,11-12H2,1-2H3;2-9,12-13,27,31H,10-11H2,1H3
InChIKeyHCHSTCKVDQJLAI-UHFFFAOYSA-N
MW2890.07 g/mol
LogP16.70
Rot. Bonds36

About 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 158436670) has the molecular formula C155H125N53O10 and a molecular weight of 2890.07 g/mol. Its IUPAC name is 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID158436670
Molecular FormulaC155H125N53O10
Molecular Weight2890.07 g/mol
Exact Mass2888.09
IUPAC Name11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCC(=O)c1cccc(Cn2c3ncnc4c(ncn4Cc4ccccc4C(C)=O)c-3nc2=O)c1.CNc1ccccc1Cn1cnc2c3nc(=O)n(Cc4cccc(C)c4)c-3ncnc21.Cc1cccc(Cn2c3ncnc4c(ncn4Cc4ccccc4NO)c-3nc2=O)c1.O=C1CC2(c3ccc(CO)cc3)C(=NC=Nc3c2ncn3Cc2ccc(-n3ccnn3)cc2)N1Cc1ccc(-n2cccn2)cc1.O=c1nc2c3ncn(Cc4ccc(-n5ccnn5)cc4)c3ncnc-2n1Cc1ccc(-n2cccn2)cc1.O=c1nc2c3ncn(Cc4ccccc4-n4ccnn4)c3ncnc-2n1Cc1cccc(-n2ccnn2)c1
InChIInChI=1S/C34H28N10O2.C26H19N11O.C25H18N12O.C25H20N6O3.C23H21N7O.C22H19N7O2/c45-21-26-2-8-27(9-3-26)34-18-30(46)42(20-25-6-10-28(11-7-25)43-16-1-14-39-43)33(34)36-22-35-32-31(34)37-23-41(32)19-24-4-12-29(13-5-24)44-17-15-38-40-44;38-26-32-23-22-24(34(17-29-22)14-18-2-8-21(9-3-18)37-13-11-30-33-37)27-16-28-25(23)35(26)15-19-4-6-20(7-5-19)36-12-1-10-31-36;38-25-31-22-21-23(34(16-28-21)14-18-5-1-2-7-20(18)37-11-9-30-33-37)26-15-27-24(22)35(25)13-17-4-3-6-19(12-17)36-10-8-29-32-36;1-15(32)18-8-5-6-17(10-18)11-31-24-22(29-25(31)34)21-23(26-13-27-24)30(14-28-21)12-19-7-3-4-9-20(19)16(2)33;1-15-6-5-7-16(10-15)11-30-22-20(28-23(30)31)19-21(25-13-26-22)29(14-27-19)12-17-8-3-4-9-18(17)24-2;1-14-5-4-6-15(9-14)10-29-21-19(26-22(29)30)18-20(23-12-24-21)28(13-25-18)11-16-7-2-3-8-17(16)27-31/h1-17,22-23,45H,18-21H2;1-13,16-17H,14-15H2;1-12,15-16H,13-14H2;3-10,13-14H,11-12H2,1-2H3;3-10,13-14,24H,11-12H2,1-2H3;2-9,12-13,27,31H,10-11H2,1H3
InChIKeyHCHSTCKVDQJLAI-UHFFFAOYSA-N
XLogP16.70
TPSA712.44 Ų
H-Bond Donors4
H-Bond Acceptors62
Rotatable Bonds36
Heavy Atoms218
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002890.07
LogP ≤ 516.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 158436670) is 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is CC(=O)c1cccc(Cn2c3ncnc4c(ncn4Cc4ccccc4C(C)=O)c-3nc2=O)c1.CNc1ccccc1Cn1cnc2c3nc(=O)n(Cc4cccc(C)c4)c-3ncnc21.Cc1cccc(Cn2c3ncnc4c(ncn4Cc4ccccc4NO)c-3nc2=O)c1.O=C1CC2(c3ccc(CO)cc3)C(=NC=Nc3c2ncn3Cc2ccc(-n3ccnn3)cc2)N1Cc1ccc(-n2cccn2)cc1.O=c1nc2c3ncn(Cc4ccc(-n5ccnn5)cc4)c3ncnc-2n1Cc1ccc(-n2cccn2)cc1.O=c1nc2c3ncn(Cc4ccccc4-n4ccnn4)c3ncnc-2n1Cc1cccc(-n2ccnn2)c1.
What is the InChIKey of 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is HCHSTCKVDQJLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N10O2.C26H19N11O.C25H18N12O.C25H20N6O3.C23H21N7O.C22H19N7O2/c45-21-26-2-8-27(9-3-26)34-18-30(46)42(20-25-6-10-28(11-7-25)43-16-1-14-39-43)33(34)36-22-35-32-31(34)37-23-41(32)19-24-4-12-29(13-5-24)44-17-15-38-40-44;38-26-32-23-22-24(34(17-29-22)14-18-2-8-21(9-3-18)37-13-11-30-33-37)27-16-28-25(23)35(26)15-19-4-6-20(7-5-19)36-12-1-10-31-36;38-25-31-22-21-23(34(16-28-21)14-18-5-1-2-7-20(18)37-11-9-30-33-37)26-15-27-24(22)35(25)13-17-4-3-6-19(12-17)36-10-8-29-32-36;1-15(32)18-8-5-6-17(10-18)11-31-24-22(29-25(31)34)21-23(26-13-27-24)30(14-28-21)12-19-7-3-4-9-20(19)16(2)33;1-15-6-5-7-16(10-15)11-30-22-20(28-23(30)31)19-21(25-13-26-22)29(14-27-19)12-17-8-3-4-9-18(17)24-2;1-14-5-4-6-15(9-14)10-29-21-19(26-22(29)30)18-20(23-12-24-21)28(13-25-18)11-16-7-2-3-8-17(16)27-31/h1-17,22-23,45H,18-21H2;1-13,16-17H,14-15H2;1-12,15-16H,13-14H2;3-10,13-14H,11-12H2,1-2H3;3-10,13-14,24H,11-12H2,1-2H3;2-9,12-13,27,31H,10-11H2,1H3.
What are the key properties of 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 2890.07 g/mol, XLogP of 16.70, 36 rotatable bonds, 4 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-acetylphenyl)methyl]-5-[(3-acetylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(hydroxyamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;1-[4-(hydroxymethyl)phenyl]-11-[(4-pyrazol-1-ylphenyl)methyl]-5-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),3,7,9-tetraen-12-one;11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;5-[(4-pyrazol-1-ylphenyl)methyl]-11-[[4-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;11-[[2-(triazol-1-yl)phenyl]methyl]-5-[[3-(triazol-1-yl)phenyl]methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 158436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).