(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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile

C111H104N30O16 — CID 158107480

IUPAC(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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(COC1)C2=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)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/2C23H22N6O3.C22H20N6O4.C22H20N6O3.C21H20N6O3/c1-12-5-6-14-15(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;1-12-4-5-14-15(6-12)13(2)32-22-21(25)26-9-17(27-22)19-16(28-29(3)18(19)8-24)7-23(20(14)30)10-31-11-23;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;1-10-5-6-13-14(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/h5-6,9,11,13H,4,7-8H2,1-3H3,(H2,25,26);4-6,9,13H,7,10-11H2,1-3H3,(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);5-7,9,11-12H,1-4H3,(H2,23,24)/t2*13-;2*12-;11-,12?/m11111/s1
InChIKeyFQACCUHSOCHNLN-GNQWUVABSA-N
MW2114.25 g/mol
LogP13.57
Rot. Bonds

About (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile (PubChem CID 158107480) has the molecular formula C111H104N30O16 and a molecular weight of 2114.25 g/mol. Its IUPAC name is (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile.

Molecular Properties

Compound Name(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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile
PubChem CID158107480
Molecular FormulaC111H104N30O16
Molecular Weight2114.25 g/mol
Exact Mass2112.82
IUPAC Name(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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(COC1)C2=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)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/2C23H22N6O3.C22H20N6O4.C22H20N6O3.C21H20N6O3/c1-12-5-6-14-15(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;1-12-4-5-14-15(6-12)13(2)32-22-21(25)26-9-17(27-22)19-16(28-29(3)18(19)8-24)7-23(20(14)30)10-31-11-23;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;1-10-5-6-13-14(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/h5-6,9,11,13H,4,7-8H2,1-3H3,(H2,25,26);4-6,9,13H,7,10-11H2,1-3H3,(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);5-7,9,11-12H,1-4H3,(H2,23,24)/t2*13-;2*12-;11-,12?/m11111/s1
InChIKeyFQACCUHSOCHNLN-GNQWUVABSA-N
XLogP13.57
TPSA653.93 Ų
H-Bond Donors5
H-Bond Acceptors46
Rotatable Bonds
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002114.25
LogP ≤ 513.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1046

Analyze (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
The IUPAC name of (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile (CID 158107480) is (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
The canonical SMILES for (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(COC1)C2=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)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-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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile?
The InChIKey is FQACCUHSOCHNLN-GNQWUVABSA-N. The full InChI is InChI=1S/2C23H22N6O3.C22H20N6O4.C22H20N6O3.C21H20N6O3/c1-12-5-6-14-15(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;1-12-4-5-14-15(6-12)13(2)32-22-21(25)26-9-17(27-22)19-16(28-29(3)18(19)8-24)7-23(20(14)30)10-31-11-23;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;1-10-5-6-13-14(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/h5-6,9,11,13H,4,7-8H2,1-3H3,(H2,25,26);4-6,9,13H,7,10-11H2,1-3H3,(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);5-7,9,11-12H,1-4H3,(H2,23,24)/t2*13-;2*12-;11-,12?/m11111/s1.
What are the key properties of (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile has a molecular weight of 2114.25 g/mol, XLogP of 13.57, 0 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (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-4,13,16-trimethyl-9-oxospiro[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-8,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 158107480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).