(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile

C116H123N31O12 — CID 159627923

IUPAC(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CCC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(COC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CC1)O2
InChIInChI=1S/C24H27N7O2.C24H26N6O2.C23H24N6O3.C23H24N6O2.C22H22N6O3/c1-14-5-6-20-16(9-14)15(2)32-23-22(26)27-11-18(28-23)21-17(29-31(4)19(21)10-25)7-8-24(33-20)12-30(3)13-24;1-14-5-6-20-16(11-14)15(2)31-23-22(26)27-13-18(28-23)21-17(29-30(3)19(21)12-25)7-10-24(32-20)8-4-9-24;1-13-4-5-19-15(8-13)14(2)31-22-21(25)26-10-17(27-22)20-16(28-29(3)18(20)9-24)6-7-23(32-19)11-30-12-23;1-13-4-5-19-15(10-13)14(2)30-22-21(25)26-12-17(27-22)20-16(28-29(3)18(20)11-24)6-7-23(31-19)8-9-23;1-12-4-5-17-14(8-12)13(2)30-21-19(24)25-10-15(26-21)18-16(9-23)28(3)27-20(18)29-11-22(31-17)6-7-22/h5-6,9,11,15H,7-8,12-13H2,1-4H3,(H2,26,27);5-6,11,13,15H,4,7-10H2,1-3H3,(H2,26,27);4-5,8,10,14H,6-7,11-12H2,1-3H3,(H2,25,26);4-5,10,12,14H,6-9H2,1-3H3,(H2,25,26);4-5,8,10,13H,6-7,11H2,1-3H3,(H2,24,25)/t2*15-;2*14-;13-/m11111/s1
InChIKeyMOSWHKBDDQSYGE-MCORJVNBSA-N
MW2143.46 g/mol
LogP16.41
Rot. Bonds

About (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile

(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile (PubChem CID 159627923) has the molecular formula C116H123N31O12 and a molecular weight of 2143.46 g/mol. Its IUPAC name is (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile
PubChem CID159627923
Molecular FormulaC116H123N31O12
Molecular Weight2143.46 g/mol
Exact Mass2142.00
IUPAC Name(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CCC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(COC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CC1)O2
InChIInChI=1S/C24H27N7O2.C24H26N6O2.C23H24N6O3.C23H24N6O2.C22H22N6O3/c1-14-5-6-20-16(9-14)15(2)32-23-22(26)27-11-18(28-23)21-17(29-31(4)19(21)10-25)7-8-24(33-20)12-30(3)13-24;1-14-5-6-20-16(11-14)15(2)31-23-22(26)27-13-18(28-23)21-17(29-30(3)19(21)12-25)7-10-24(32-20)8-4-9-24;1-13-4-5-19-15(8-13)14(2)31-22-21(25)26-10-17(27-22)20-16(28-29(3)18(20)9-24)6-7-23(32-19)11-30-12-23;1-13-4-5-19-15(10-13)14(2)30-22-21(25)26-12-17(27-22)20-16(28-29(3)18(20)11-24)6-7-23(31-19)8-9-23;1-12-4-5-17-14(8-12)13(2)30-21-19(24)25-10-15(26-21)18-16(9-23)28(3)27-20(18)29-11-22(31-17)6-7-22/h5-6,9,11,15H,7-8,12-13H2,1-4H3,(H2,26,27);5-6,11,13,15H,4,7-10H2,1-3H3,(H2,26,27);4-5,8,10,14H,6-7,11-12H2,1-3H3,(H2,25,26);4-5,10,12,14H,6-9H2,1-3H3,(H2,25,26);4-5,8,10,13H,6-7,11H2,1-3H3,(H2,24,25)/t2*15-;2*14-;13-/m11111/s1
InChIKeyMOSWHKBDDQSYGE-MCORJVNBSA-N
XLogP16.41
TPSA581.05 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.46
LogP ≤ 516.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Analyze (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-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-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile?
The IUPAC name of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile (CID 159627923) is (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CCC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(CN(C)C1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CCC1(COC1)O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OCC1(CC1)O2.
What is the InChIKey of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile?
The InChIKey is MOSWHKBDDQSYGE-MCORJVNBSA-N. The full InChI is InChI=1S/C24H27N7O2.C24H26N6O2.C23H24N6O3.C23H24N6O2.C22H22N6O3/c1-14-5-6-20-16(9-14)15(2)32-23-22(26)27-11-18(28-23)21-17(29-31(4)19(21)10-25)7-8-24(33-20)12-30(3)13-24;1-14-5-6-20-16(11-14)15(2)31-23-22(26)27-13-18(28-23)21-17(29-30(3)19(21)12-25)7-10-24(32-20)8-4-9-24;1-13-4-5-19-15(8-13)14(2)31-22-21(25)26-10-17(27-22)20-16(28-29(3)18(20)9-24)6-7-23(32-19)11-30-12-23;1-13-4-5-19-15(10-13)14(2)30-22-21(25)26-12-17(27-22)20-16(28-29(3)18(20)11-24)6-7-23(31-19)8-9-23;1-12-4-5-17-14(8-12)13(2)30-21-19(24)25-10-15(26-21)18-16(9-23)28(3)27-20(18)29-11-22(31-17)6-7-22/h5-6,9,11,15H,7-8,12-13H2,1-4H3,(H2,26,27);5-6,11,13,15H,4,7-10H2,1-3H3,(H2,26,27);4-5,8,10,14H,6-7,11-12H2,1-3H3,(H2,25,26);4-5,10,12,14H,6-9H2,1-3H3,(H2,25,26);4-5,8,10,13H,6-7,11H2,1-3H3,(H2,24,25)/t2*15-;2*14-;13-/m11111/s1.
What are the key properties of (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile?
(17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile has a molecular weight of 2143.46 g/mol, XLogP of 16.41, 0 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-1',4,14,17-tetramethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile;(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile is sourced from PubChem (CID 159627923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).