(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C61H63BN22O6 — CID 161262121

About (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[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-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 161262121) has the molecular formula C61H63BN22O6 and a molecular weight of 1211.13 g/mol. Its IUPAC name is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
• PubChem CID: 161262121
• Molecular Formula: C61H63BN22O6
• Molecular Weight: 1211.13 g/mol
• Exact Mass: 1210.54
• IUPAC Name: (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
• SMILES: CB1Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2O1.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)/N=C(/N(C)C)N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C(=O)N(C)O2
• InChI: InChI=1S/C21H23N9O.C20H21BN6O2.C20H19N7O3/c1-11-6-7-14-13(8-11)12(2)31-20-18(23)24-10-15(25-20)17-16(9-22)30(5)28-19(17)27-21(26-14)29(3)4;1-11-5-6-17-13(7-11)12(2)28-20-19(23)24-10-15(25-20)18-14(8-21(3)29-17)26-27(4)16(18)9-22;1-10-5-6-15-12(7-10)11(2)29-19-18(22)23-9-13(24-19)16-14(8-21)26(3)25-17(16)20(28)27(4)30-15/h6-8,10,12H,1-5H3,(H2,23,24)(H,26,27,28);5-7,10,12H,8H2,1-4H3,(H2,23,24);5-7,9,11H,1-4H3,(H2,22,23)/t2*12-;11-/m111/s1
• InChIKey: VCRPAAFQNCHEEZ-JMPJJMCWSA-N
• XLogP: 7.79
• TPSA: 374.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.13
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 161262121) is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The canonical SMILES for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is CB1Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2O1.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)/N=C(/N(C)C)N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C(=O)N(C)O2.

What is the InChIKey of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The InChIKey is VCRPAAFQNCHEEZ-JMPJJMCWSA-N. The full InChI is InChI=1S/C21H23N9O.C20H21BN6O2.C20H19N7O3/c1-11-6-7-14-13(8-11)12(2)31-20-18(23)24-10-15(25-20)17-16(9-22)30(5)28-19(17)27-21(26-14)29(3)4;1-11-5-6-17-13(7-11)12(2)28-20-19(23)24-10-15(25-20)18-14(8-21(3)29-17)26-27(4)16(18)9-22;1-10-5-6-15-12(7-10)11(2)29-19-18(22)23-9-13(24-19)16-14(8-21)26(3)25-17(16)20(28)27(4)30-15/h6-8,10,12H,1-5H3,(H2,23,24)(H,26,27,28);5-7,10,12H,8H2,1-4H3,(H2,23,24);5-7,9,11H,1-4H3,(H2,22,23)/t2*12-;11-/m111/s1.

What are the key properties of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[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-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 1211.13 g/mol, XLogP of 7.79, 0 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,17-dioxa-4,5,20,22-tetraza-8-boratetracyclo[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-4,8,13,16-tetramethyl-7-oxo-9,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 161262121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).