10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C112H93N37O9S8 — CID 167616135

IUPAC10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC(=O)c1ccc(Cn2ncc3c4sc(Cc5ccn[nH]5)nc4n(C)c3c2=O)cc1.Cc1ccc(Cn2ncc3c4sc(Cc5ccn[nH]5)nc4n(C)c3c2=O)cc1.Cc1nc(Cn2ncc3c4sc(S(C)=O)nc4n(C)c3c2=O)cs1.Cn1c2nc(C#N)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.Cn1c2nc(C(N)=O)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.Cn1c2nc(C(N)c3ccn[nH]3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21
InChIInChI=1S/C21H18N8OS.C21H18N6O2S.C20H18N6OS.C18H14N6O2S.C18H12N6OS.C14H13N5O2S3/c1-28-17-14(18-19(28)26-20(31-18)16(22)15-5-6-24-27-15)9-25-29(21(17)30)10-12-4-2-3-11-7-23-8-13(11)12;1-12(28)14-5-3-13(4-6-14)11-27-21(29)18-16(10-23-27)19-20(26(18)2)24-17(30-19)9-15-7-8-22-25-15;1-12-3-5-13(6-4-12)11-26-20(27)17-15(10-22-26)18-19(25(17)2)23-16(28-18)9-14-7-8-21-24-14;1-23-13-12(14-16(23)22-17(27-14)15(19)25)7-21-24(18(13)26)8-10-4-2-3-9-5-20-6-11(9)10;1-23-15-13(16-17(23)22-14(5-19)26-16)8-21-24(18(15)25)9-11-4-2-3-10-6-20-7-12(10)11;1-7-16-8(6-22-7)5-19-13(20)10-9(4-15-19)11-12(18(10)2)17-14(23-11)24(3)21/h2-6,8-9,16H,7,10,22H2,1H3,(H,24,27);3-8,10H,9,11H2,1-2H3,(H,22,25);3-8,10H,9,11H2,1-2H3,(H,21,24);2-4,6-7H,5,8H2,1H3,(H2,19,25);2-4,7-8H,6,9H2,1H3;4,6H,5H2,1-3H3
InChIKeyLTMPAMCHYNQCPP-UHFFFAOYSA-N
MW2357.76 g/mol
LogP13.54
Rot. Bonds21

About 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167616135) has the molecular formula C112H93N37O9S8 and a molecular weight of 2357.76 g/mol. Its IUPAC name is 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID167616135
Molecular FormulaC112H93N37O9S8
Molecular Weight2357.76 g/mol
Exact Mass2355.57
IUPAC Name10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC(=O)c1ccc(Cn2ncc3c4sc(Cc5ccn[nH]5)nc4n(C)c3c2=O)cc1.Cc1ccc(Cn2ncc3c4sc(Cc5ccn[nH]5)nc4n(C)c3c2=O)cc1.Cc1nc(Cn2ncc3c4sc(S(C)=O)nc4n(C)c3c2=O)cs1.Cn1c2nc(C#N)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.Cn1c2nc(C(N)=O)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.Cn1c2nc(C(N)c3ccn[nH]3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21
InChIInChI=1S/C21H18N8OS.C21H18N6O2S.C20H18N6OS.C18H14N6O2S.C18H12N6OS.C14H13N5O2S3/c1-28-17-14(18-19(28)26-20(31-18)16(22)15-5-6-24-27-15)9-25-29(21(17)30)10-12-4-2-3-11-7-23-8-13(11)12;1-12(28)14-5-3-13(4-6-14)11-27-21(29)18-16(10-23-27)19-20(26(18)2)24-17(30-19)9-15-7-8-22-25-15;1-12-3-5-13(6-4-12)11-26-20(27)17-15(10-22-26)18-19(25(17)2)23-16(28-18)9-14-7-8-21-24-14;1-23-13-12(14-16(23)22-17(27-14)15(19)25)7-21-24(18(13)26)8-10-4-2-3-9-5-20-6-11(9)10;1-23-15-13(16-17(23)22-14(5-19)26-16)8-21-24(18(15)25)9-11-4-2-3-10-6-20-7-12(10)11;1-7-16-8(6-22-7)5-19-13(20)10-9(4-15-19)11-12(18(10)2)17-14(23-11)24(3)21/h2-6,8-9,16H,7,10,22H2,1H3,(H,24,27);3-8,10H,9,11H2,1-2H3,(H,22,25);3-8,10H,9,11H2,1-2H3,(H,21,24);2-4,6-7H,5,8H2,1H3,(H2,19,25);2-4,7-8H,6,9H2,1H3;4,6H,5H2,1-3H3
InChIKeyLTMPAMCHYNQCPP-UHFFFAOYSA-N
XLogP13.54
TPSA579.31 Ų
H-Bond Donors5
H-Bond Acceptors49
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002357.76
LogP ≤ 513.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1049

Analyze 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167616135) is 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CC(=O)c1ccc(Cn2ncc3c4sc(Cc5ccn[nH]5)nc4n(C)c3c2=O)cc1.Cc1ccc(Cn2ncc3c4sc(Cc5ccn[nH]5)nc4n(C)c3c2=O)cc1.Cc1nc(Cn2ncc3c4sc(S(C)=O)nc4n(C)c3c2=O)cs1.Cn1c2nc(C#N)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.Cn1c2nc(C(N)=O)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.Cn1c2nc(C(N)c3ccn[nH]3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.
What is the InChIKey of 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is LTMPAMCHYNQCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8OS.C21H18N6O2S.C20H18N6OS.C18H14N6O2S.C18H12N6OS.C14H13N5O2S3/c1-28-17-14(18-19(28)26-20(31-18)16(22)15-5-6-24-27-15)9-25-29(21(17)30)10-12-4-2-3-11-7-23-8-13(11)12;1-12(28)14-5-3-13(4-6-14)11-27-21(29)18-16(10-23-27)19-20(26(18)2)24-17(30-19)9-15-7-8-22-25-15;1-12-3-5-13(6-4-12)11-26-20(27)17-15(10-22-26)18-19(25(17)2)23-16(28-18)9-14-7-8-21-24-14;1-23-13-12(14-16(23)22-17(27-14)15(19)25)7-21-24(18(13)26)8-10-4-2-3-9-5-20-6-11(9)10;1-23-15-13(16-17(23)22-14(5-19)26-16)8-21-24(18(15)25)9-11-4-2-3-10-6-20-7-12(10)11;1-7-16-8(6-22-7)5-19-13(20)10-9(4-15-19)11-12(18(10)2)17-14(23-11)24(3)21/h2-6,8-9,16H,7,10,22H2,1H3,(H,24,27);3-8,10H,9,11H2,1-2H3,(H,22,25);3-8,10H,9,11H2,1-2H3,(H,21,24);2-4,6-7H,5,8H2,1H3,(H2,19,25);2-4,7-8H,6,9H2,1H3;4,6H,5H2,1-3H3.
What are the key properties of 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 2357.76 g/mol, XLogP of 13.54, 21 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 167616135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).