12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C166H158FN25O11 — CID 158973633

IUPAC12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESC=C(C1CC1)N1CCN(C(=O)c2cccc(C3c4n[nH]c(=O)c5cccc(c45)NC3c3ccc(CO)cc3)c2)CC1.CCc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2cccc(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1.CN(C)Cc1ccc(C2c3n[nH]c(=O)c4cc(F)cc(c34)NC2c2ccccc2)cc1.Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1ccccc1)C(c1ccccc1)N2.O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCOCC3)cc1)C2c1ccccc1
InChIInChI=1S/C34H36N6O3.C33H33N5O3.C27H26N4O2.C25H23FN4O.C24H21N3O.C23H19N3O/c1-38(2)20-21-9-11-22(12-10-21)30-28(31-29-26(32(41)37-36-31)7-4-8-27(29)35-30)24-5-3-6-25(19-24)34(43)40-17-15-39(16-18-40)33(42)23-13-14-23;1-20(22-12-13-22)37-14-16-38(17-15-37)33(41)25-5-2-4-24(18-25)28-30(23-10-8-21(19-39)9-11-23)34-27-7-3-6-26-29(27)31(28)35-36-32(26)40;32-27-21-7-4-8-22-24(21)26(29-30-27)23(19-5-2-1-3-6-19)25(28-22)20-11-9-18(10-12-20)17-31-13-15-33-16-14-31;1-30(2)14-15-8-10-16(11-9-15)21-23(17-6-4-3-5-7-17)27-20-13-18(26)12-19-22(20)24(21)28-29-25(19)31;1-2-15-11-13-17(14-12-15)22-20(16-7-4-3-5-8-16)23-21-18(24(28)27-26-23)9-6-10-19(21)25-22;1-14-12-17-20-18(13-14)24-21(16-10-6-3-7-11-16)19(15-8-4-2-5-9-15)22(20)25-26-23(17)27/h3-12,19,23,28,30,35H,13-18,20H2,1-2H3,(H,37,41);2-11,18,22,28,30,34,39H,1,12-17,19H2,(H,36,40);1-12,23,25,28H,13-17H2,(H,30,32);3-13,21,23,27H,14H2,1-2H3,(H,29,31);3-14,20,22,25H,2H2,1H3,(H,27,28);2-13,19,21,24H,1H3,(H,26,27)
InChIKeyJOCRQNGQTNQSLM-UHFFFAOYSA-N
MW2698.25 g/mol
LogP26.16
Rot. Bonds25

About 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 158973633) has the molecular formula C166H158FN25O11 and a molecular weight of 2698.25 g/mol. Its IUPAC name is 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID158973633
Molecular FormulaC166H158FN25O11
Molecular Weight2698.25 g/mol
Exact Mass2696.26
IUPAC Name12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESC=C(C1CC1)N1CCN(C(=O)c2cccc(C3c4n[nH]c(=O)c5cccc(c45)NC3c3ccc(CO)cc3)c2)CC1.CCc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2cccc(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1.CN(C)Cc1ccc(C2c3n[nH]c(=O)c4cc(F)cc(c34)NC2c2ccccc2)cc1.Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1ccccc1)C(c1ccccc1)N2.O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCOCC3)cc1)C2c1ccccc1
InChIInChI=1S/C34H36N6O3.C33H33N5O3.C27H26N4O2.C25H23FN4O.C24H21N3O.C23H19N3O/c1-38(2)20-21-9-11-22(12-10-21)30-28(31-29-26(32(41)37-36-31)7-4-8-27(29)35-30)24-5-3-6-25(19-24)34(43)40-17-15-39(16-18-40)33(42)23-13-14-23;1-20(22-12-13-22)37-14-16-38(17-15-37)33(41)25-5-2-4-24(18-25)28-30(23-10-8-21(19-39)9-11-23)34-27-7-3-6-26-29(27)31(28)35-36-32(26)40;32-27-21-7-4-8-22-24(21)26(29-30-27)23(19-5-2-1-3-6-19)25(28-22)20-11-9-18(10-12-20)17-31-13-15-33-16-14-31;1-30(2)14-15-8-10-16(11-9-15)21-23(17-6-4-3-5-7-17)27-20-13-18(26)12-19-22(20)24(21)28-29-25(19)31;1-2-15-11-13-17(14-12-15)22-20(16-7-4-3-5-8-16)23-21-18(24(28)27-26-23)9-6-10-19(21)25-22;1-14-12-17-20-18(13-14)24-21(16-10-6-3-7-11-16)19(15-8-4-2-5-9-15)22(20)25-26-23(17)27/h3-12,19,23,28,30,35H,13-18,20H2,1-2H3,(H,37,41);2-11,18,22,28,30,34,39H,1,12-17,19H2,(H,36,40);1-12,23,25,28H,13-17H2,(H,30,32);3-13,21,23,27H,14H2,1-2H3,(H,29,31);3-14,20,22,25H,2H2,1H3,(H,27,28);2-13,19,21,24H,1H3,(H,26,27)
InChIKeyJOCRQNGQTNQSLM-UHFFFAOYSA-N
XLogP26.16
TPSA450.03 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002698.25
LogP ≤ 526.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Analyze 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 144538057
12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 136642683
11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135998426
(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 137132042
11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135998417
12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 137031973
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 71270555
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511289
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
11-[4-(aminomethyl)phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 176978509
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 158973633) is 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is C=C(C1CC1)N1CCN(C(=O)c2cccc(C3c4n[nH]c(=O)c5cccc(c45)NC3c3ccc(CO)cc3)c2)CC1.CCc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2cccc(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1.CN(C)Cc1ccc(C2c3n[nH]c(=O)c4cc(F)cc(c34)NC2c2ccccc2)cc1.Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1ccccc1)C(c1ccccc1)N2.O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCOCC3)cc1)C2c1ccccc1.
What is the InChIKey of 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is JOCRQNGQTNQSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3.C33H33N5O3.C27H26N4O2.C25H23FN4O.C24H21N3O.C23H19N3O/c1-38(2)20-21-9-11-22(12-10-21)30-28(31-29-26(32(41)37-36-31)7-4-8-27(29)35-30)24-5-3-6-25(19-24)34(43)40-17-15-39(16-18-40)33(42)23-13-14-23;1-20(22-12-13-22)37-14-16-38(17-15-37)33(41)25-5-2-4-24(18-25)28-30(23-10-8-21(19-39)9-11-23)34-27-7-3-6-26-29(27)31(28)35-36-32(26)40;32-27-21-7-4-8-22-24(21)26(29-30-27)23(19-5-2-1-3-6-19)25(28-22)20-11-9-18(10-12-20)17-31-13-15-33-16-14-31;1-30(2)14-15-8-10-16(11-9-15)21-23(17-6-4-3-5-7-17)27-20-13-18(26)12-19-22(20)24(21)28-29-25(19)31;1-2-15-11-13-17(14-12-15)22-20(16-7-4-3-5-8-16)23-21-18(24(28)27-26-23)9-6-10-19(21)25-22;1-14-12-17-20-18(13-14)24-21(16-10-6-3-7-11-16)19(15-8-4-2-5-9-15)22(20)25-26-23(17)27/h3-12,19,23,28,30,35H,13-18,20H2,1-2H3,(H,37,41);2-11,18,22,28,30,34,39H,1,12-17,19H2,(H,36,40);1-12,23,25,28H,13-17H2,(H,30,32);3-13,21,23,27H,14H2,1-2H3,(H,29,31);3-14,20,22,25H,2H2,1H3,(H,27,28);2-13,19,21,24H,1H3,(H,26,27).
What are the key properties of 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 2698.25 g/mol, XLogP of 26.16, 25 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 158973633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).