(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C128H135N41O11S — CID 159293851

IUPAC(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESC/N=C1/c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(C)(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)N(C)CCO2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)ON(C)C2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)SN(C)C2
InChIInChI=1S/C23H24N6O2.C22H24N8O.C22H22N6O3.C21H23N7O2.C20H21N7O2.C20H21N7OS/c1-12-6-7-14-15(8-12)13(2)31-22-21(25)26-11-17(27-22)19-16(9-23(3,4)20(14)30)28-29(5)18(19)10-24;1-12-6-7-14-15(8-12)13(2)31-22-20(24)26-10-16(27-22)19-17(11-29(4)21(14)25-3)28-30(5)18(19)9-23;1-11-6-7-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(5)27-20(17)31-22(3,4)18(13)29;1-12-5-6-17-14(9-12)13(2)30-21-19(23)24-11-15(25-21)18-16(10-22)28(4)26-20(18)27(3)7-8-29-17;1-11-5-6-13-10-26(3)29-19-17(16(8-21)27(4)25-19)15-9-23-18(22)20(24-15)28-12(2)14(13)7-11;1-11-5-6-13-10-26(3)29-20-17(16(8-21)27(4)25-20)15-9-23-18(22)19(24-15)28-12(2)14(13)7-11/h6-8,11,13H,9H2,1-5H3,(H2,25,26);6-8,10,13H,11H2,1-5H3,(H2,24,26);6-8,10,12H,1-5H3,(H2,24,25);5-6,9,11,13H,7-8H2,1-4H3,(H2,23,24);2*5-7,9,12H,10H2,1-4H3,(H2,22,23)/b;25-21-;;;;/t2*13-;12-;13-;2*12-/m111111/s1
InChIKeyLALUOQPZIJHEKZ-DFCJSZQQSA-N
MW2455.83 g/mol
LogP17.64
Rot. Bonds

About (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 159293851) has the molecular formula C128H135N41O11S and a molecular weight of 2455.83 g/mol. Its IUPAC name is (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID159293851
Molecular FormulaC128H135N41O11S
Molecular Weight2455.83 g/mol
Exact Mass2454.10
IUPAC Name(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESC/N=C1/c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(C)(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)N(C)CCO2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)ON(C)C2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)SN(C)C2
InChIInChI=1S/C23H24N6O2.C22H24N8O.C22H22N6O3.C21H23N7O2.C20H21N7O2.C20H21N7OS/c1-12-6-7-14-15(8-12)13(2)31-22-21(25)26-11-17(27-22)19-16(9-23(3,4)20(14)30)28-29(5)18(19)10-24;1-12-6-7-14-15(8-12)13(2)31-22-20(24)26-10-16(27-22)19-17(11-29(4)21(14)25-3)28-30(5)18(19)9-23;1-11-6-7-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(5)27-20(17)31-22(3,4)18(13)29;1-12-5-6-17-14(9-12)13(2)30-21-19(23)24-11-15(25-21)18-16(10-22)28(4)26-20(18)27(3)7-8-29-17;1-11-5-6-13-10-26(3)29-19-17(16(8-21)27(4)25-19)15-9-23-18(22)20(24-15)28-12(2)14(13)7-11;1-11-5-6-13-10-26(3)29-20-17(16(8-21)27(4)25-20)15-9-23-18(22)19(24-15)28-12(2)14(13)7-11/h6-8,11,13H,9H2,1-5H3,(H2,25,26);6-8,10,13H,11H2,1-5H3,(H2,24,26);6-8,10,12H,1-5H3,(H2,24,25);5-6,9,11,13H,7-8H2,1-4H3,(H2,23,24);2*5-7,9,12H,10H2,1-4H3,(H2,22,23)/b;25-21-;;;;/t2*13-;12-;13-;2*12-/m111111/s1
InChIKeyLALUOQPZIJHEKZ-DFCJSZQQSA-N
XLogP17.64
TPSA702.99 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.83
LogP ≤ 517.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-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 (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 159293851) is (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is C/N=C1/c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(C)(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)N(C)CCO2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)ON(C)C2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)SN(C)C2.
What is the InChIKey of (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is LALUOQPZIJHEKZ-DFCJSZQQSA-N. The full InChI is InChI=1S/C23H24N6O2.C22H24N8O.C22H22N6O3.C21H23N7O2.C20H21N7O2.C20H21N7OS/c1-12-6-7-14-15(8-12)13(2)31-22-21(25)26-11-17(27-22)19-16(9-23(3,4)20(14)30)28-29(5)18(19)10-24;1-12-6-7-14-15(8-12)13(2)31-22-20(24)26-10-16(27-22)19-17(11-29(4)21(14)25-3)28-30(5)18(19)9-23;1-11-6-7-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(5)27-20(17)31-22(3,4)18(13)29;1-12-5-6-17-14(9-12)13(2)30-21-19(23)24-11-15(25-21)18-16(10-22)28(4)26-20(18)27(3)7-8-29-17;1-11-5-6-13-10-26(3)29-19-17(16(8-21)27(4)25-19)15-9-23-18(22)20(24-15)28-12(2)14(13)7-11;1-11-5-6-13-10-26(3)29-20-17(16(8-21)27(4)25-20)15-9-23-18(22)19(24-15)28-12(2)14(13)7-11/h6-8,11,13H,9H2,1-5H3,(H2,25,26);6-8,10,13H,11H2,1-5H3,(H2,24,26);6-8,10,12H,1-5H3,(H2,24,25);5-6,9,11,13H,7-8H2,1-4H3,(H2,23,24);2*5-7,9,12H,10H2,1-4H3,(H2,22,23)/b;25-21-;;;;/t2*13-;12-;13-;2*12-/m111111/s1.
What are the key properties of (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 2455.83 g/mol, XLogP of 17.64, 0 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,7,14,17-tetramethyl-10,18-dioxa-4,5,7,21,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-methylimino-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 159293851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).