(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile

C67H74N24O3 — CID 162211545

About (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile

(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (PubChem CID 162211545) has the molecular formula C67H74N24O3 and a molecular weight of 1263.49 g/mol. Its IUPAC name is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
• PubChem CID: 162211545
• Molecular Formula: C67H74N24O3
• Molecular Weight: 1263.49 g/mol
• Exact Mass: 1262.64
• IUPAC Name: (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N(C)C)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)N2C
• InChI: InChI=1S/C24H26N8O.C22H24N8O.C21H24N8O/c1-14-6-7-17-16(10-14)15(2)33-24-23(26)27-13-19(29-24)22-18(30-31(3)20(22)12-25)11-21(28-17)32-8-4-5-9-32;1-12-6-7-15-14(8-12)13(2)31-22-21(24)25-11-17(27-22)20-16(9-19(26-15)29(3)4)28-30(5)18(20)10-23;1-12-6-7-17-14(8-12)13(2)30-21-20(23)24-10-15(25-21)19-16(11-27(3)29(17)5)26-28(4)18(19)9-22/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3,(H2,26,27);6-8,11,13H,9H2,1-5H3,(H2,24,25);6-8,10,13H,11H2,1-5H3,(H2,23,24)/b28-21-;26-19-;/t15-;2*13-/m111/s1
• InChIKey: ZSXGLDNTWQMLSJ-JDQUQUAZSA-N
• XLogP: 8.96
• TPSA: 345.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.49
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (CID 162211545) is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.

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

The canonical SMILES for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N(C)C)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(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-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?

The InChIKey is ZSXGLDNTWQMLSJ-JDQUQUAZSA-N. The full InChI is InChI=1S/C24H26N8O.C22H24N8O.C21H24N8O/c1-14-6-7-17-16(10-14)15(2)33-24-23(26)27-13-19(29-24)22-18(30-31(3)20(22)12-25)11-21(28-17)32-8-4-5-9-32;1-12-6-7-15-14(8-12)13(2)31-22-21(24)25-11-17(27-22)20-16(9-19(26-15)29(3)4)28-30(5)18(20)10-23;1-12-6-7-17-14(8-12)13(2)30-21-20(23)24-10-15(25-21)19-16(11-27(3)29(17)5)26-28(4)18(19)9-22/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3,(H2,26,27);6-8,11,13H,9H2,1-5H3,(H2,24,25);6-8,10,13H,11H2,1-5H3,(H2,23,24)/b28-21-;26-19-;/t15-;2*13-/m111/s1.

What are the key properties of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?

(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile has a molecular weight of 1263.49 g/mol, XLogP of 8.96, 0 rotatable bonds, 3 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-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,8,9,13,16-pentamethyl-17-oxa-4,5,8,9,20,22-hexazatetracyclo[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-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is sourced from PubChem (CID 162211545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).