22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

C68H65N17O3S2 — CID 165051843

About 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165051843) has the molecular formula C68H65N17O3S2 and a molecular weight of 1232.52 g/mol. Its IUPAC name is 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

• Compound Name: 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
• PubChem CID: 165051843
• Molecular Formula: C68H65N17O3S2
• Molecular Weight: 1232.52 g/mol
• Exact Mass: 1231.49
• IUPAC Name: 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
• SMILES: CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nc(C)sc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-n1nccc1C2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2
• InChI: InChI=1S/C23H20N6OS.C23H23N5OS.C22H22N6O/c1-12-4-5-16-15(6-12)11-30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(16)27-13(2)31-20;1-4-28-22-15-8-19(23(24)25-10-15)29-12-17-7-13(2)5-6-18(17)21-20(30-14(3)27-21)9-16(22)11-26-28;1-3-27-21-15(12-26-27)9-18-6-7-25-28(18)19-5-4-14(2)8-17(19)13-29-20-10-16(21)11-24-22(20)23/h4-7,10H,8,11H2,1-3H3,(H2,25,26);5-8,10-11H,4,9,12H2,1-3H3,(H2,24,25);4-8,10-12H,3,9,13H2,1-2H3,(H2,23,24)
• InChIKey: PTZXLMZJLMGIQT-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 265.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.52
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

The IUPAC name of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (CID 165051843) is 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

What is the SMILES notation for 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

The canonical SMILES for 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nc(C)sc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-n1nccc1C2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2.

What is the InChIKey of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

The InChIKey is PTZXLMZJLMGIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS.C23H23N5OS.C22H22N6O/c1-12-4-5-16-15(6-12)11-30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(16)27-13(2)31-20;1-4-28-22-15-8-19(23(24)25-10-15)29-12-17-7-13(2)5-6-18(17)21-20(30-14(3)27-21)9-16(22)11-26-28;1-3-27-21-15(12-26-27)9-18-6-7-25-28(18)19-5-4-14(2)8-17(19)13-29-20-10-16(21)11-24-22(20)23/h4-7,10H,8,11H2,1-3H3,(H2,25,26);5-8,10-11H,4,9,12H2,1-3H3,(H2,24,25);4-8,10-12H,3,9,13H2,1-2H3,(H2,23,24).

What are the key properties of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 1232.52 g/mol, XLogP of 12.45, 2 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-10,16-dimethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165051843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).