(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile

C133H129N37O19 — CID 159461394

IUPAC(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile
SMILESCCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(CC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(CCC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O
InChIInChI=1S/C23H25N7O3.C23H22N6O3.C22H20N6O4.C22H20N6O3.C22H22N6O3.C21H20N6O3/c1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4;1-12-5-6-14-15(9-12)13(2)31-22-20(25)26-11-16(27-22)18-17(10-24)29(3)28-21(18)32-23(19(14)30)7-4-8-23;1-11-4-5-13-14(6-11)12(2)31-21-19(24)25-8-15(26-21)17-16(7-23)28(3)27-20(17)32-22(18(13)29)9-30-10-22;1-11-4-5-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(3)27-20(17)31-22(6-7-22)18(13)29;1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17;1-10-5-6-13-14(7-10)11(2)29-21-19(23)24-9-15(25-21)17-16(8-22)27(4)26-20(17)30-12(3)18(13)28/h6-8,10,13,18H,11H2,1-5H3,(H2,25,26);5-6,9,11,13H,4,7-8H2,1-3H3,(H2,25,26);4-6,8,12H,9-10H2,1-3H3,(H2,24,25);4-5,8,10,12H,6-7H2,1-3H3,(H2,24,25);6-8,10,12,17H,5H2,1-4H3,(H2,24,25);5-7,9,11-12H,1-4H3,(H2,23,24)/t13-,18?;13-;2*12-;12-,17?;11-,12?/m111111/s1
InChIKeyLUQFESDOIOUUQM-BGDQCCHHSA-N
MW2549.73 g/mol
LogP16.45
Rot. Bonds3

About (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile

(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile (PubChem CID 159461394) has the molecular formula C133H129N37O19 and a molecular weight of 2549.73 g/mol. Its IUPAC name is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile
PubChem CID159461394
Molecular FormulaC133H129N37O19
Molecular Weight2549.73 g/mol
Exact Mass2548.03
IUPAC Name(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile
SMILESCCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(CC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(CCC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O
InChIInChI=1S/C23H25N7O3.C23H22N6O3.C22H20N6O4.C22H20N6O3.C22H22N6O3.C21H20N6O3/c1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4;1-12-5-6-14-15(9-12)13(2)31-22-20(25)26-11-16(27-22)18-17(10-24)29(3)28-21(18)32-23(19(14)30)7-4-8-23;1-11-4-5-13-14(6-11)12(2)31-21-19(24)25-8-15(26-21)17-16(7-23)28(3)27-20(17)32-22(18(13)29)9-30-10-22;1-11-4-5-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(3)27-20(17)31-22(6-7-22)18(13)29;1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17;1-10-5-6-13-14(7-10)11(2)29-21-19(23)24-9-15(25-21)17-16(8-22)27(4)26-20(17)30-12(3)18(13)28/h6-8,10,13,18H,11H2,1-5H3,(H2,25,26);5-6,9,11,13H,4,7-8H2,1-3H3,(H2,25,26);4-6,8,12H,9-10H2,1-3H3,(H2,24,25);4-5,8,10,12H,6-7H2,1-3H3,(H2,24,25);6-8,10,12,17H,5H2,1-4H3,(H2,24,25);5-7,9,11-12H,1-4H3,(H2,23,24)/t13-,18?;13-;2*12-;12-,17?;11-,12?/m111111/s1
InChIKeyLUQFESDOIOUUQM-BGDQCCHHSA-N
XLogP16.45
TPSA786.11 Ų
H-Bond Donors6
H-Bond Acceptors56
Rotatable Bonds3
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002549.73
LogP ≤ 516.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1056

Analyze (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-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-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile (CID 159461394) is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile is CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(CC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(CCC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O.
What is the InChIKey of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
The InChIKey is LUQFESDOIOUUQM-BGDQCCHHSA-N. The full InChI is InChI=1S/C23H25N7O3.C23H22N6O3.C22H20N6O4.C22H20N6O3.C22H22N6O3.C21H20N6O3/c1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4;1-12-5-6-14-15(9-12)13(2)31-22-20(25)26-11-16(27-22)18-17(10-24)29(3)28-21(18)32-23(19(14)30)7-4-8-23;1-11-4-5-13-14(6-11)12(2)31-21-19(24)25-8-15(26-21)17-16(7-23)28(3)27-20(17)32-22(18(13)29)9-30-10-22;1-11-4-5-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(3)27-20(17)31-22(6-7-22)18(13)29;1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17;1-10-5-6-13-14(7-10)11(2)29-21-19(23)24-9-15(25-21)17-16(8-22)27(4)26-20(17)30-12(3)18(13)28/h6-8,10,13,18H,11H2,1-5H3,(H2,25,26);5-6,9,11,13H,4,7-8H2,1-3H3,(H2,25,26);4-6,8,12H,9-10H2,1-3H3,(H2,24,25);4-5,8,10,12H,6-7H2,1-3H3,(H2,24,25);6-8,10,12,17H,5H2,1-4H3,(H2,24,25);5-7,9,11-12H,1-4H3,(H2,23,24)/t13-,18?;13-;2*12-;12-,17?;11-,12?/m111111/s1.
What are the key properties of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile has a molecular weight of 2549.73 g/mol, XLogP of 16.45, 3 rotatable bonds, 6 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-4,8,13,16-tetramethyl-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-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 159461394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).