(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane

C67H64N24O3 — CID 165040260

About (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane

(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane (PubChem CID 165040260) has the molecular formula C67H64N24O3 and a molecular weight of 1253.41 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane.

Molecular Properties

• Compound Name: (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane
• PubChem CID: 165040260
• Molecular Formula: C67H64N24O3
• Molecular Weight: 1253.41 g/mol
• Exact Mass: 1252.56
• IUPAC Name: (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane
• SMILES: C.Cc1ccc2c(c1)C(C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1ccnc1-2
• InChI: InChI=1S/3C22H20N8O.CH4/c3*1-12-4-5-14-15(8-12)13(2)31-22-20(24)26-10-16(27-22)19-17(28-29(3)18(19)9-23)11-30-7-6-25-21(14)30;/h3*4-8,10,13H,11H2,1-3H3,(H2,24,26);1H4/t2*13-;;/m10../s1
• InChIKey: NZVNLTCWVAYPJC-XMJBXFDUSA-N
• XLogP: 9.65
• TPSA: 361.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.41
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane?

The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane (CID 165040260) is (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane.

What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane?

The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane is C.Cc1ccc2c(c1)C(C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1ccnc1-2.Cc1ccc2c(c1)[C@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1ccnc1-2.

What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane?

The InChIKey is NZVNLTCWVAYPJC-XMJBXFDUSA-N. The full InChI is InChI=1S/3C22H20N8O.CH4/c3*1-12-4-5-14-15(8-12)13(2)31-22-20(24)26-10-16(27-22)19-17(28-29(3)18(19)9-23)11-30-7-6-25-21(14)30;/h3*4-8,10,13H,11H2,1-3H3,(H2,24,26);1H4/t2*13-;;/m10../s1.

What are the key properties of (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane?

(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane has a molecular weight of 1253.41 g/mol, XLogP of 9.65, 0 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19S)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;methane is sourced from PubChem (CID 165040260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).