(16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile

C151H138N32O2 — CID 158153132

IUPAC(16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)Cc1ccnn1-2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)N(C)C2
InChIInChI=1S/2C26H22N6.2C25H23N5O.C25H25N5.C24H23N5/c1-15-4-7-24-20(10-15)16(2)19-5-6-22-21(19)11-17(14-28-22)26-23(30-31(3)25(26)13-27)12-18-8-9-29-32(18)24;1-15-4-5-19-20(10-15)16(2)18-6-7-22-21(18)11-17(13-29-22)25-23(30-31(3)24(25)12-27)14-32-9-8-28-26(19)32;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(13-29(3)25(18)31)28-30(4)23(24)11-26;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(11-26)28-30(4)23(24)13-29(3)25(18)31;1-15-5-6-17-13-29(3)14-23-25(24(11-26)30(4)28-23)18-10-21-19(16(2)20(17)9-15)7-8-22(21)27-12-18;1-14-5-6-16-13-28(3)24-23(22(11-25)29(4)27-24)17-10-20-18(15(2)19(16)9-14)7-8-21(20)26-12-17/h4-5,7-11,14,16H,6,12H2,1-3H3;4-6,8-11,13,16H,7,14H2,1-3H3;2*5-7,9-10,12,15H,8,13H2,1-4H3;5-7,9-10,12,16H,8,13-14H2,1-4H3;5-7,9-10,12,15H,8,13H2,1-4H3/t2*16-;2*15-;16-;15-/m000000/s1
InChIKeyFVJADWMITRBJHS-XNQFGAAJSA-N
MW2432.99 g/mol
LogP25.81
Rot. Bonds

About (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile

(16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile (PubChem CID 158153132) has the molecular formula C151H138N32O2 and a molecular weight of 2432.99 g/mol. Its IUPAC name is (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name(16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile
PubChem CID158153132
Molecular FormulaC151H138N32O2
Molecular Weight2432.99 g/mol
Exact Mass2431.17
IUPAC Name(16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)Cc1ccnn1-2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)N(C)C2
InChIInChI=1S/2C26H22N6.2C25H23N5O.C25H25N5.C24H23N5/c1-15-4-7-24-20(10-15)16(2)19-5-6-22-21(19)11-17(14-28-22)26-23(30-31(3)25(26)13-27)12-18-8-9-29-32(18)24;1-15-4-5-19-20(10-15)16(2)18-6-7-22-21(18)11-17(13-29-22)25-23(30-31(3)24(25)12-27)14-32-9-8-28-26(19)32;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(13-29(3)25(18)31)28-30(4)23(24)11-26;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(11-26)28-30(4)23(24)13-29(3)25(18)31;1-15-5-6-17-13-29(3)14-23-25(24(11-26)30(4)28-23)18-10-21-19(16(2)20(17)9-15)7-8-22(21)27-12-18;1-14-5-6-16-13-28(3)24-23(22(11-25)29(4)27-24)17-10-20-18(15(2)19(16)9-14)7-8-21(20)26-12-17/h4-5,7-11,14,16H,6,12H2,1-3H3;4-6,8-11,13,16H,7,14H2,1-3H3;2*5-7,9-10,12,15H,8,13H2,1-4H3;5-7,9-10,12,16H,8,13-14H2,1-4H3;5-7,9-10,12,15H,8,13H2,1-4H3/t2*16-;2*15-;16-;15-/m000000/s1
InChIKeyFVJADWMITRBJHS-XNQFGAAJSA-N
XLogP25.81
TPSA409.74 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002432.99
LogP ≤ 525.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile?
The IUPAC name of (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile (CID 158153132) is (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile.
What is the SMILES notation for (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile?
The canonical SMILES for (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)Cc1ccnn1-2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)N(C)C2.
What is the InChIKey of (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile?
The InChIKey is FVJADWMITRBJHS-XNQFGAAJSA-N. The full InChI is InChI=1S/2C26H22N6.2C25H23N5O.C25H25N5.C24H23N5/c1-15-4-7-24-20(10-15)16(2)19-5-6-22-21(19)11-17(14-28-22)26-23(30-31(3)25(26)13-27)12-18-8-9-29-32(18)24;1-15-4-5-19-20(10-15)16(2)18-6-7-22-21(18)11-17(13-29-22)25-23(30-31(3)24(25)12-27)14-32-9-8-28-26(19)32;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(13-29(3)25(18)31)28-30(4)23(24)11-26;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(11-26)28-30(4)23(24)13-29(3)25(18)31;1-15-5-6-17-13-29(3)14-23-25(24(11-26)30(4)28-23)18-10-21-19(16(2)20(17)9-15)7-8-22(21)27-12-18;1-14-5-6-16-13-28(3)24-23(22(11-25)29(4)27-24)17-10-20-18(15(2)19(16)9-14)7-8-21(20)26-12-17/h4-5,7-11,14,16H,6,12H2,1-3H3;4-6,8-11,13,16H,7,14H2,1-3H3;2*5-7,9-10,12,15H,8,13H2,1-4H3;5-7,9-10,12,16H,8,13-14H2,1-4H3;5-7,9-10,12,15H,8,13H2,1-4H3/t2*16-;2*15-;16-;15-/m000000/s1.
What are the key properties of (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile?
(16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile has a molecular weight of 2432.99 g/mol, XLogP of 25.81, 0 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-4,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,8,11,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,9,11,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile;(19S)-4,16,19-trimethyl-4,5,11,12,24-pentazahexacyclo[18.5.2.02,6.08,12.013,18.023,27]heptacosa-1(26),2,5,8,10,13(18),14,16,20,23(27),24-undecaene-3-carbonitrile is sourced from PubChem (CID 158153132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).