(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile

C130H133N41O6 — CID 158734893

IUPAC(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CCN21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CN21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCC21
InChIInChI=1S/3C22H23N7O.C22H22N6O.2C21H21N7O/c1-11-5-6-13-14(7-11)12(2)30-22-21(24)25-10-16(26-22)19-15(8-17-20(13)28(17)3)27-29(4)18(19)9-23;1-12-4-5-18-15(8-12)13(2)30-22-21(24)25-11-17(26-22)20-16(9-14-6-7-29(14)18)27-28(3)19(20)10-23;1-12-4-5-14-15(8-12)13(2)30-22-21(24)25-10-16(26-22)20-17(11-29-7-6-18(14)29)27-28(3)19(20)9-23;1-11-4-5-14-15(6-11)12(2)29-22-21(24)25-10-18(26-22)20-17(8-13-7-16(13)14)27-28(3)19(20)9-23;1-11-4-5-17-14(6-11)12(2)29-21-20(23)24-9-16(25-21)19-15(7-13-10-28(13)17)26-27(3)18(19)8-22;1-11-4-5-13-14(6-11)12(2)29-21-20(23)24-8-15(25-21)19-16(9-28-10-18(13)28)26-27(3)17(19)7-22/h5-7,10,12,17,20H,8H2,1-4H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-5,8,10,13,18H,6-7,11H2,1-3H3,(H2,24,25);4-6,10,12-13,16H,7-8H2,1-3H3,(H2,24,25);4-6,9,12-13H,7,10H2,1-3H3,(H2,23,24);4-6,8,12,18H,9-10H2,1-3H3,(H2,23,24)/t12-,17?,20?,28?;13-,14?;13-,18?;12-,13?,16?;12-,13?,28?;12-,18?,28?/m111111/s1
InChIKeyILODPOJQVXLHSC-YIUKTZIQSA-N
MW2365.77 g/mol
LogP17.26
Rot. Bonds

About (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile

(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile (PubChem CID 158734893) has the molecular formula C130H133N41O6 and a molecular weight of 2365.77 g/mol. Its IUPAC name is (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
PubChem CID158734893
Molecular FormulaC130H133N41O6
Molecular Weight2365.77 g/mol
Exact Mass2364.14
IUPAC Name(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CCN21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CN21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCC21
InChIInChI=1S/3C22H23N7O.C22H22N6O.2C21H21N7O/c1-11-5-6-13-14(7-11)12(2)30-22-21(24)25-10-16(26-22)19-15(8-17-20(13)28(17)3)27-29(4)18(19)9-23;1-12-4-5-18-15(8-12)13(2)30-22-21(24)25-11-17(26-22)20-16(9-14-6-7-29(14)18)27-28(3)19(20)10-23;1-12-4-5-14-15(8-12)13(2)30-22-21(24)25-10-16(26-22)20-17(11-29-7-6-18(14)29)27-28(3)19(20)9-23;1-11-4-5-14-15(6-11)12(2)29-22-21(24)25-10-18(26-22)20-17(8-13-7-16(13)14)27-28(3)19(20)9-23;1-11-4-5-17-14(6-11)12(2)29-21-20(23)24-9-16(25-21)19-15(7-13-10-28(13)17)26-27(3)18(19)8-22;1-11-4-5-13-14(6-11)12(2)29-21-20(23)24-8-15(25-21)19-16(9-28-10-18(13)28)26-27(3)17(19)7-22/h5-7,10,12,17,20H,8H2,1-4H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-5,8,10,13,18H,6-7,11H2,1-3H3,(H2,24,25);4-6,10,12-13,16H,7-8H2,1-3H3,(H2,24,25);4-6,9,12-13H,7,10H2,1-3H3,(H2,23,24);4-6,8,12,18H,9-10H2,1-3H3,(H2,23,24)/t12-,17?,20?,28?;13-,14?;13-,18?;12-,13?,16?;12-,13?,28?;12-,18?,28?/m111111/s1
InChIKeyILODPOJQVXLHSC-YIUKTZIQSA-N
XLogP17.26
TPSA631.35 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002365.77
LogP ≤ 517.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?
The IUPAC name of (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile (CID 158734893) is (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CCN21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CN21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCC21.
What is the InChIKey of (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?
The InChIKey is ILODPOJQVXLHSC-YIUKTZIQSA-N. The full InChI is InChI=1S/3C22H23N7O.C22H22N6O.2C21H21N7O/c1-11-5-6-13-14(7-11)12(2)30-22-21(24)25-10-16(26-22)19-15(8-17-20(13)28(17)3)27-29(4)18(19)9-23;1-12-4-5-18-15(8-12)13(2)30-22-21(24)25-11-17(26-22)20-16(9-14-6-7-29(14)18)27-28(3)19(20)10-23;1-12-4-5-14-15(8-12)13(2)30-22-21(24)25-10-16(26-22)20-17(11-29-7-6-18(14)29)27-28(3)19(20)9-23;1-11-4-5-14-15(6-11)12(2)29-22-21(24)25-10-18(26-22)20-17(8-13-7-16(13)14)27-28(3)19(20)9-23;1-11-4-5-17-14(6-11)12(2)29-21-20(23)24-9-16(25-21)19-15(7-13-10-28(13)17)26-27(3)18(19)8-22;1-11-4-5-13-14(6-11)12(2)29-21-20(23)24-8-15(25-21)19-16(9-28-10-18(13)28)26-27(3)17(19)7-22/h5-7,10,12,17,20H,8H2,1-4H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-5,8,10,13,18H,6-7,11H2,1-3H3,(H2,24,25);4-6,10,12-13,16H,7-8H2,1-3H3,(H2,24,25);4-6,9,12-13H,7,10H2,1-3H3,(H2,23,24);4-6,8,12,18H,9-10H2,1-3H3,(H2,23,24)/t12-,17?,20?,28?;13-,14?;13-,18?;12-,13?,16?;12-,13?,28?;12-,18?,28?/m111111/s1.
What are the key properties of (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?
(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile has a molecular weight of 2365.77 g/mol, XLogP of 17.26, 0 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,11,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,8,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,10,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile is sourced from PubChem (CID 158734893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).