(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

C63H65N17O8S2 — CID 157431487

About (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 157431487) has the molecular formula C63H65N17O8S2 and a molecular weight of 1252.46 g/mol. Its IUPAC name is (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
• PubChem CID: 157431487
• Molecular Formula: C63H65N17O8S2
• Molecular Weight: 1252.46 g/mol
• Exact Mass: 1251.46
• IUPAC Name: (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN(C)S2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCCO2.[H]N=S1(=O)CCc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc21
• InChI: InChI=1S/C21H22N6O3S.C21H22N6O2S.C21H21N5O3/c1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-24-21(18)23)20-16(11-26(3)31(19,28)29)25-27(4)17(20)9-22;1-12-4-5-19-15(8-12)13(2)29-18-9-14(11-25-21(18)23)20-16(6-7-30(19,24)28)26-27(3)17(20)10-22;1-12-4-5-17-15(8-12)13(2)29-18-9-14(11-24-20(18)23)19-16(10-22)26(3)25-21(19)28-7-6-27-17/h5-8,10,13H,11H2,1-4H3,(H2,23,24);4-5,8-9,11,13,24H,6-7H2,1-3H3,(H2,23,25);4-5,8-9,11,13H,6-7H2,1-3H3,(H2,23,24)/t13-;13-,30?;13-/m111/s1
• InChIKey: BQOZHKCUDKBDJY-ZPZAIZMESA-N
• XLogP: 9.02
• TPSA: 366.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.46
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?

The IUPAC name of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 157431487) is (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?

The canonical SMILES for (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN(C)S2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCCO2.[H]N=S1(=O)CCc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc21.

What is the InChIKey of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?

The InChIKey is BQOZHKCUDKBDJY-ZPZAIZMESA-N. The full InChI is InChI=1S/C21H22N6O3S.C21H22N6O2S.C21H21N5O3/c1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-24-21(18)23)20-16(11-26(3)31(19,28)29)25-27(4)17(20)9-22;1-12-4-5-19-15(8-12)13(2)29-18-9-14(11-25-21(18)23)20-16(6-7-30(19,24)28)26-27(3)17(20)10-22;1-12-4-5-17-15(8-12)13(2)29-18-9-14(11-24-20(18)23)19-16(10-22)26(3)25-21(19)28-7-6-27-17/h5-8,10,13H,11H2,1-4H3,(H2,23,24);4-5,8-9,11,13,24H,6-7H2,1-3H3,(H2,23,25);4-5,8-9,11,13H,6-7H2,1-3H3,(H2,23,24)/t13-;13-,30?;13-/m111/s1.

What are the key properties of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?

(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 1252.46 g/mol, XLogP of 9.02, 0 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 157431487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).