(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile

C143H150N32O18 — CID 157224005

IUPAC(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC1(COC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CCC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(COC1)O2
InChIInChI=1S/C25H28N6O2.C24H26N6O3.2C24H25N5O3.C23H23N5O4.C23H23N5O3/c1-15-5-6-21-18(9-15)16(2)32-22-10-17(12-28-24(22)27)23-19(29-31(4)20(23)11-26)7-8-25(33-21)13-30(3)14-25;1-14-5-6-19-17(7-14)15(2)32-20-8-16(10-27-22(20)26)21-18(9-25)30(4)28-23(21)31-13-24(33-19)11-29(3)12-24;1-14-5-6-19-17(9-14)15(2)31-20-10-16(12-27-22(20)26)21-18(11-25)29(3)28-23(21)30-13-24(32-19)7-4-8-24;1-14-4-5-20-17(8-14)15(2)31-21-9-16(11-27-23(21)26)22-18(28-29(3)19(22)10-25)6-7-24(32-20)12-30-13-24;1-13-4-5-18-16(6-13)14(2)31-19-7-15(9-26-21(19)25)20-17(8-24)28(3)27-22(20)30-12-23(32-18)10-29-11-23;1-13-4-5-18-16(8-13)14(2)30-19-9-15(11-26-21(19)25)20-17(10-24)28(3)27-22(20)29-12-23(31-18)6-7-23/h5-6,9-10,12,16H,7-8,13-14H2,1-4H3,(H2,27,28);5-8,10,15H,11-13H2,1-4H3,(H2,26,27);5-6,9-10,12,15H,4,7-8,13H2,1-3H3,(H2,26,27);4-5,8-9,11,15H,6-7,12-13H2,1-3H3,(H2,26,27);4-7,9,14H,10-12H2,1-3H3,(H2,25,26);4-5,8-9,11,14H,6-7,12H2,1-3H3,(H2,25,26)/t16-;3*15-;2*14-/m111111/s1
InChIKeyATIDENAZBTXHGB-ZNUBSSFQSA-N
MW2604.98 g/mol
LogP20.40
Rot. Bonds

About (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile

(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile (PubChem CID 157224005) has the molecular formula C143H150N32O18 and a molecular weight of 2604.98 g/mol. Its IUPAC name is (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
PubChem CID157224005
Molecular FormulaC143H150N32O18
Molecular Weight2604.98 g/mol
Exact Mass2603.18
IUPAC Name(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC1(COC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CCC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(COC1)O2
InChIInChI=1S/C25H28N6O2.C24H26N6O3.2C24H25N5O3.C23H23N5O4.C23H23N5O3/c1-15-5-6-21-18(9-15)16(2)32-22-10-17(12-28-24(22)27)23-19(29-31(4)20(23)11-26)7-8-25(33-21)13-30(3)14-25;1-14-5-6-19-17(7-14)15(2)32-20-8-16(10-27-22(20)26)21-18(9-25)30(4)28-23(21)31-13-24(33-19)11-29(3)12-24;1-14-5-6-19-17(9-14)15(2)31-20-10-16(12-27-22(20)26)21-18(11-25)29(3)28-23(21)30-13-24(32-19)7-4-8-24;1-14-4-5-20-17(8-14)15(2)31-21-9-16(11-27-23(21)26)22-18(28-29(3)19(22)10-25)6-7-24(32-20)12-30-13-24;1-13-4-5-18-16(6-13)14(2)31-19-7-15(9-26-21(19)25)20-17(8-24)28(3)27-22(20)30-12-23(32-18)10-29-11-23;1-13-4-5-18-16(8-13)14(2)30-19-9-15(11-26-21(19)25)20-17(10-24)28(3)27-22(20)29-12-23(31-18)6-7-23/h5-6,9-10,12,16H,7-8,13-14H2,1-4H3,(H2,27,28);5-8,10,15H,11-13H2,1-4H3,(H2,26,27);5-6,9-10,12,15H,4,7-8,13H2,1-3H3,(H2,26,27);4-5,8-9,11,15H,6-7,12-13H2,1-3H3,(H2,26,27);4-7,9,14H,10-12H2,1-3H3,(H2,25,26);4-5,8-9,11,14H,6-7,12H2,1-3H3,(H2,25,26)/t16-;3*15-;2*14-/m111111/s1
InChIKeyATIDENAZBTXHGB-ZNUBSSFQSA-N
XLogP20.40
TPSA655.74 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002604.98
LogP ≤ 520.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Analyze (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
The IUPAC name of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile (CID 157224005) is (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC1(COC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CCC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(COC1)O2.
What is the InChIKey of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
The InChIKey is ATIDENAZBTXHGB-ZNUBSSFQSA-N. The full InChI is InChI=1S/C25H28N6O2.C24H26N6O3.2C24H25N5O3.C23H23N5O4.C23H23N5O3/c1-15-5-6-21-18(9-15)16(2)32-22-10-17(12-28-24(22)27)23-19(29-31(4)20(23)11-26)7-8-25(33-21)13-30(3)14-25;1-14-5-6-19-17(7-14)15(2)32-20-8-16(10-27-22(20)26)21-18(9-25)30(4)28-23(21)31-13-24(33-19)11-29(3)12-24;1-14-5-6-19-17(9-14)15(2)31-20-10-16(12-27-22(20)26)21-18(11-25)29(3)28-23(21)30-13-24(32-19)7-4-8-24;1-14-4-5-20-17(8-14)15(2)31-21-9-16(11-27-23(21)26)22-18(28-29(3)19(22)10-25)6-7-24(32-20)12-30-13-24;1-13-4-5-18-16(6-13)14(2)31-19-7-15(9-26-21(19)25)20-17(8-24)28(3)27-22(20)30-12-23(32-18)10-29-11-23;1-13-4-5-18-16(8-13)14(2)30-19-9-15(11-26-21(19)25)20-17(10-24)28(3)27-22(20)29-12-23(31-18)6-7-23/h5-6,9-10,12,16H,7-8,13-14H2,1-4H3,(H2,27,28);5-8,10,15H,11-13H2,1-4H3,(H2,26,27);5-6,9-10,12,15H,4,7-8,13H2,1-3H3,(H2,26,27);4-5,8-9,11,15H,6-7,12-13H2,1-3H3,(H2,26,27);4-7,9,14H,10-12H2,1-3H3,(H2,25,26);4-5,8-9,11,14H,6-7,12H2,1-3H3,(H2,25,26)/t16-;3*15-;2*14-/m111111/s1.
What are the key properties of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile has a molecular weight of 2604.98 g/mol, XLogP of 20.40, 0 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-1',4,14,17-tetramethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 157224005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).