22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane

C101H106ClF2N25O5 — CID 165055757

About 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane

22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane (PubChem CID 165055757) has the molecular formula C101H106ClF2N25O5 and a molecular weight of 1823.58 g/mol. Its IUPAC name is 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane.

Molecular Properties

• Compound Name: 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane
• PubChem CID: 165055757
• Molecular Formula: C101H106ClF2N25O5
• Molecular Weight: 1823.58 g/mol
• Exact Mass: 1821.85
• IUPAC Name: 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane
• SMILES: C.CCn1nc(C#N)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1nc(Cl)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)cnc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nccc(OC)c1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cn(C(F)F)nc1-2
• InChI: InChI=1S/C26H26F2N6O.C26H27N5O2.C25H25N7O.C23H24ClN7O.CH4/c1-14-3-6-20-21(7-14)15(2)35-22-9-18(10-30-25(22)29)24-17(11-31-33(24)12-16-4-5-16)8-19-13-34(26(27)28)32-23(19)20;1-5-31-25-17(14-30-31)11-21-22(32-4)8-9-28-24(21)19-7-6-15(2)10-20(19)16(3)33-23-12-18(25)13-29-26(23)27;1-5-32-24-16-10-22(25(27)28-12-16)33-15(3)19-8-14(2)6-7-18(19)23-17(13-31(4)30-23)9-20(24)21(11-26)29-32;1-5-31-21-14-8-18(23(25)27-10-14)32-13(3)16-6-12(2)9-26-20(16)19-15(11-30(4)28-19)7-17(21)22(24)29-31;/h3,6-7,9-11,13,15-16,26H,4-5,8,12H2,1-2H3,(H2,29,30);6-10,12-14,16H,5,11H2,1-4H3,(H2,27,29);6-8,10,12-13,15H,5,9H2,1-4H3,(H2,27,28);6,8-11,13H,5,7H2,1-4H3,(H2,25,27);1H4
• InChIKey: QJSGKMHQCUIUNI-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 376.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 7
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.58
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane?

The IUPAC name of 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane (CID 165055757) is 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane.

What is the SMILES notation for 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane?

The canonical SMILES for 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane is C.CCn1nc(C#N)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1nc(Cl)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)cnc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nccc(OC)c1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cn(C(F)F)nc1-2.

What is the InChIKey of 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane?

The InChIKey is QJSGKMHQCUIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O.C26H27N5O2.C25H25N7O.C23H24ClN7O.CH4/c1-14-3-6-20-21(7-14)15(2)35-22-9-18(10-30-25(22)29)24-17(11-31-33(24)12-16-4-5-16)8-19-13-34(26(27)28)32-23(19)20;1-5-31-25-17(14-30-31)11-21-22(32-4)8-9-28-24(21)19-7-6-15(2)10-20(19)16(3)33-23-12-18(25)13-29-26(23)27;1-5-32-24-16-10-22(25(27)28-12-16)33-15(3)19-8-14(2)6-7-18(19)23-17(13-31(4)30-23)9-20(24)21(11-26)29-32;1-5-31-21-14-8-18(23(25)27-10-14)32-13(3)16-6-12(2)9-26-20(16)19-15(11-30(4)28-19)7-17(21)22(24)29-31;/h3,6-7,9-11,13,15-16,26H,4-5,8,12H2,1-2H3,(H2,29,30);6-10,12-14,16H,5,11H2,1-4H3,(H2,27,29);6-8,10,12-13,15H,5,9H2,1-4H3,(H2,27,28);6,8-11,13H,5,7H2,1-4H3,(H2,25,27);1H4.

What are the key properties of 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane?

22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane has a molecular weight of 1823.58 g/mol, XLogP of 19.68, 7 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 22-amino-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile;5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,14,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-(cyclopropylmethyl)-10-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-9-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;methane is sourced from PubChem (CID 165055757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).