(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile

C112H121N31O11P2 — CID 159501855

IUPAC(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile
SMILESCOP1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2O1.COP1(=O)OCc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C(N(C)C)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN(C)N2C
InChIInChI=1S/C25H27N7O.C23H25N7O.C22H25N7O.2C21H22N5O4P/c1-15-6-7-19-18(10-15)16(2)33-22-11-17(14-28-25(22)27)24-20(30-31(3)21(24)13-26)12-23(29-19)32-8-4-5-9-32;1-13-6-7-17-16(8-13)14(2)31-20-9-15(12-26-23(20)25)22-18(10-21(27-17)29(3)4)28-30(5)19(22)11-24;1-13-6-7-18-16(8-13)14(2)30-20-9-15(11-25-22(20)24)21-17(12-27(3)29(18)5)26-28(4)19(21)10-23;1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-24-21(18)23)20-16(11-29-31(19,27)28-4)25-26(3)17(20)9-22;1-12-5-6-18-15(7-12)13(2)29-19-8-14(10-24-21(19)23)20-16(11-31(27,28-4)30-18)25-26(3)17(20)9-22/h6-7,10-11,14,16H,4-5,8-9,12H2,1-3H3,(H2,27,28);6-9,12,14H,10H2,1-5H3,(H2,25,26);6-9,11,14H,12H2,1-5H3,(H2,24,25);2*5-8,10,13H,11H2,1-4H3,(H2,23,24)/b29-23-;27-21-;;;/t16-;2*14-;2*13-,31?/m11111/s1
InChIKeyLZMIRNXLHDONAW-RTUCLYOSSA-N
MW2139.35 g/mol
LogP18.28
Rot. Bonds2

About (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile

(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile (PubChem CID 159501855) has the molecular formula C112H121N31O11P2 and a molecular weight of 2139.35 g/mol. Its IUPAC name is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile
PubChem CID159501855
Molecular FormulaC112H121N31O11P2
Molecular Weight2139.35 g/mol
Exact Mass2137.93
IUPAC Name(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile
SMILESCOP1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2O1.COP1(=O)OCc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C(N(C)C)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN(C)N2C
InChIInChI=1S/C25H27N7O.C23H25N7O.C22H25N7O.2C21H22N5O4P/c1-15-6-7-19-18(10-15)16(2)33-22-11-17(14-28-25(22)27)24-20(30-31(3)21(24)13-26)12-23(29-19)32-8-4-5-9-32;1-13-6-7-17-16(8-13)14(2)31-20-9-15(12-26-23(20)25)22-18(10-21(27-17)29(3)4)28-30(5)19(22)11-24;1-13-6-7-18-16(8-13)14(2)30-20-9-15(11-25-22(20)24)21-17(12-27(3)29(18)5)26-28(4)19(21)10-23;1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-24-21(18)23)20-16(11-29-31(19,27)28-4)25-26(3)17(20)9-22;1-12-5-6-18-15(7-12)13(2)29-19-8-14(10-24-21(19)23)20-16(11-31(27,28-4)30-18)25-26(3)17(20)9-22/h6-7,10-11,14,16H,4-5,8-9,12H2,1-3H3,(H2,27,28);6-9,12,14H,10H2,1-5H3,(H2,25,26);6-9,11,14H,12H2,1-5H3,(H2,24,25);2*5-8,10,13H,11H2,1-4H3,(H2,23,24)/b29-23-;27-21-;;;/t16-;2*14-;2*13-,31?/m11111/s1
InChIKeyLZMIRNXLHDONAW-RTUCLYOSSA-N
XLogP18.28
TPSA557.49 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds2
Heavy Atoms156
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002139.35
LogP ≤ 518.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile (CID 159501855) is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile is COP1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2O1.COP1(=O)OCc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C(N(C)C)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN(C)N2C.
What is the InChIKey of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile?
The InChIKey is LZMIRNXLHDONAW-RTUCLYOSSA-N. The full InChI is InChI=1S/C25H27N7O.C23H25N7O.C22H25N7O.2C21H22N5O4P/c1-15-6-7-19-18(10-15)16(2)33-22-11-17(14-28-25(22)27)24-20(30-31(3)21(24)13-26)12-23(29-19)32-8-4-5-9-32;1-13-6-7-17-16(8-13)14(2)31-20-9-15(12-26-23(20)25)22-18(10-21(27-17)29(3)4)28-30(5)19(22)11-24;1-13-6-7-18-16(8-13)14(2)30-20-9-15(11-25-22(20)24)21-17(12-27(3)29(18)5)26-28(4)19(21)10-23;1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-24-21(18)23)20-16(11-29-31(19,27)28-4)25-26(3)17(20)9-22;1-12-5-6-18-15(7-12)13(2)29-19-8-14(10-24-21(19)23)20-16(11-31(27,28-4)30-18)25-26(3)17(20)9-22/h6-7,10-11,14,16H,4-5,8-9,12H2,1-3H3,(H2,27,28);6-9,12,14H,10H2,1-5H3,(H2,25,26);6-9,11,14H,12H2,1-5H3,(H2,24,25);2*5-8,10,13H,11H2,1-4H3,(H2,23,24)/b29-23-;27-21-;;;/t16-;2*14-;2*13-,31?/m11111/s1.
What are the key properties of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile?
(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile has a molecular weight of 2139.35 g/mol, XLogP of 18.28, 2 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20-triaza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20-triaza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile is sourced from PubChem (CID 159501855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).