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

C101H108F2N22O5S — CID 164988679

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

(22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane (PubChem CID 164988679) has the molecular formula C101H108F2N22O5S and a molecular weight of 1780.19 g/mol. Its IUPAC name is (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane.

Molecular Properties

• Compound Name: (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane
• PubChem CID: 164988679
• Molecular Formula: C101H108F2N22O5S
• Molecular Weight: 1780.19 g/mol
• Exact Mass: 1778.86
• IUPAC Name: (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane
• SMILES: C.CCc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nc(C)sc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(CO)c1cc(C)ccc1-c1nccn1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC(F)F)nn(C)c1Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cccnc1-2
• InChI: InChI=1S/C28H29N5O.C25H26F2N6O.C24H25N5OS.C23H24N6O2.CH4/c1-16-6-9-22-24(11-16)18(3)34-25-13-21(14-31-28(25)29)27-23(12-20-5-4-10-30-26(20)22)17(2)32-33(27)15-19-7-8-19;1-13-5-6-17-18(7-13)14(2)34-21-9-15(11-29-25(21)28)23-19(10-22(26)27)30-33(4)20(23)8-16-12-32(3)31-24(16)17;1-5-18-22-15-9-20(24(25)26-11-15)30-12-16-8-13(2)6-7-17(16)23-21(31-14(3)27-23)10-19(22)29(4)28-18;1-3-29-21-15-9-19(22(24)26-10-15)31-20(13-30)18-8-14(2)4-5-17(18)23-25-6-7-28(23)12-16(21)11-27-29;/h4-6,9-11,13-14,18-19H,7-8,12,15H2,1-3H3,(H2,29,31);5-7,9,11-12,14,22H,8,10H2,1-4H3,(H2,28,29);6-9,11H,5,10,12H2,1-4H3,(H2,25,26);4-11,20,30H,3,12-13H2,1-2H3,(H2,24,26);1H4
• InChIKey: GNNUDJUKSJNDFP-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 345.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 7
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.19
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane?

The IUPAC name of (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane (CID 164988679) is (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane.

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

The canonical SMILES for (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane is C.CCc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nc(C)sc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(CO)c1cc(C)ccc1-c1nccn1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC(F)F)nn(C)c1Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cccnc1-2.

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

The InChIKey is GNNUDJUKSJNDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O.C25H26F2N6O.C24H25N5OS.C23H24N6O2.CH4/c1-16-6-9-22-24(11-16)18(3)34-25-13-21(14-31-28(25)29)27-23(12-20-5-4-10-30-26(20)22)17(2)32-33(27)15-19-7-8-19;1-13-5-6-17-18(7-13)14(2)34-21-9-15(11-29-25(21)28)23-19(10-22(26)27)30-33(4)20(23)8-16-12-32(3)31-24(16)17;1-5-18-22-15-9-20(24(25)26-11-15)30-12-16-8-13(2)6-7-17(16)23-21(31-14(3)27-23)10-19(22)29(4)28-18;1-3-29-21-15-9-19(22(24)26-10-15)31-20(13-30)18-8-14(2)4-5-17(18)23-25-6-7-28(23)12-16(21)11-27-29;/h4-6,9-11,13-14,18-19H,7-8,12,15H2,1-3H3,(H2,29,31);5-7,9,11-12,14,22H,8,10H2,1-4H3,(H2,28,29);6-9,11H,5,10,12H2,1-4H3,(H2,25,26);4-11,20,30H,3,12-13H2,1-2H3,(H2,24,26);1H4.

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

(22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane has a molecular weight of 1780.19 g/mol, XLogP of 18.96, 7 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (22-amino-3-ethyl-16-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-19-yl)methanol;3-(cyclopropylmethyl)-5,17,20-trimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-(2,2-difluoroethyl)-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-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-decaen-22-amine;methane is sourced from PubChem (CID 164988679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).