22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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

C124H122ClFN30O6 — CID 165013807

IUPAC22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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
SMILESC#Cc1nn2c(c1CC)-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1noc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)cc(F)c1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cccnc1-2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(Cl)nn1-2
InChIInChI=1S/C26H28N6O.2C26H26N6O.C24H24FN5O2.C22H18ClN7O/c1-15-4-7-23-22(8-15)17(3)33-24-11-20(12-28-26(24)27)25-19(10-21-9-16(2)30-32(21)23)13-29-31(25)14-18-5-6-18;1-15-5-8-20-21(10-15)16(2)33-23-12-19(13-29-26(23)27)25-22(11-18-4-3-9-28-24(18)20)30-31-32(25)14-17-6-7-17;1-6-19-22(7-2)29-32-14-18-13-31(5)30-24(18)20-9-8-15(3)10-21(20)16(4)33-23-11-17(25(19)32)12-28-26(23)27;1-5-18-21-14-8-20(24(26)27-10-14)31-13(3)16-6-12(2)7-17(25)22(16)23-15(11-30(4)28-23)9-19(21)32-29-18;1-12-3-4-17-14(5-12)11-31-19-6-13(10-26-22(19)25)21-16(9-24)27-29(2)18(21)7-15-8-20(23)28-30(15)17/h4,7-9,11-13,17-18H,5-6,10,14H2,1-3H3,(H2,27,28);3-5,8-10,12-13,16-17H,6-7,11,14H2,1-2H3,(H2,27,29);2,8-13,16H,6,14H2,1,3-5H3,(H2,27,28);6-8,10-11,13H,5,9H2,1-4H3,(H2,26,27);3-6,8,10H,7,11H2,1-2H3,(H2,25,26)
InChIKeyKCGNNGRJXXUAHP-UHFFFAOYSA-N
MW2182.99 g/mol
LogP22.15
Rot. Bonds6

About 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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

22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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 (PubChem CID 165013807) has the molecular formula C124H122ClFN30O6 and a molecular weight of 2182.99 g/mol. Its IUPAC name is 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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.

Molecular Properties

Compound Name22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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
PubChem CID165013807
Molecular FormulaC124H122ClFN30O6
Molecular Weight2182.99 g/mol
Exact Mass2180.98
IUPAC Name22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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
SMILESC#Cc1nn2c(c1CC)-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1noc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)cc(F)c1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cccnc1-2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(Cl)nn1-2
InChIInChI=1S/C26H28N6O.2C26H26N6O.C24H24FN5O2.C22H18ClN7O/c1-15-4-7-23-22(8-15)17(3)33-24-11-20(12-28-26(24)27)25-19(10-21-9-16(2)30-32(21)23)13-29-31(25)14-18-5-6-18;1-15-5-8-20-21(10-15)16(2)33-23-12-19(13-29-26(23)27)25-22(11-18-4-3-9-28-24(18)20)30-31-32(25)14-17-6-7-17;1-6-19-22(7-2)29-32-14-18-13-31(5)30-24(18)20-9-8-15(3)10-21(20)16(4)33-23-11-17(25(19)32)12-28-26(23)27;1-5-18-21-14-8-20(24(26)27-10-14)31-13(3)16-6-12(2)7-17(25)22(16)23-15(11-30(4)28-23)9-19(21)32-29-18;1-12-3-4-17-14(5-12)11-31-19-6-13(10-26-22(19)25)21-16(9-24)27-29(2)18(21)7-15-8-20(23)28-30(15)17/h4,7-9,11-13,17-18H,5-6,10,14H2,1-3H3,(H2,27,28);3-5,8-10,12-13,16-17H,6-7,11,14H2,1-2H3,(H2,27,29);2,8-13,16H,6,14H2,1,3-5H3,(H2,27,28);6-8,10-11,13H,5,9H2,1-4H3,(H2,26,27);3-6,8,10H,7,11H2,1-2H3,(H2,25,26)
InChIKeyKCGNNGRJXXUAHP-UHFFFAOYSA-N
XLogP22.15
TPSA458.86 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds6
Heavy Atoms162
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002182.99
LogP ≤ 522.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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?
The IUPAC name of 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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 (CID 165013807) is 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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.
What is the SMILES notation for 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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?
The canonical SMILES for 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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 is C#Cc1nn2c(c1CC)-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1noc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)cc(F)c1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cccnc1-2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(Cl)nn1-2.
What is the InChIKey of 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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?
The InChIKey is KCGNNGRJXXUAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.2C26H26N6O.C24H24FN5O2.C22H18ClN7O/c1-15-4-7-23-22(8-15)17(3)33-24-11-20(12-28-26(24)27)25-19(10-21-9-16(2)30-32(21)23)13-29-31(25)14-18-5-6-18;1-15-5-8-20-21(10-15)16(2)33-23-12-19(13-29-26(23)27)25-22(11-18-4-3-9-28-24(18)20)30-31-32(25)14-17-6-7-17;1-6-19-22(7-2)29-32-14-18-13-31(5)30-24(18)20-9-8-15(3)10-21(20)16(4)33-23-11-17(25(19)32)12-28-26(23)27;1-5-18-21-14-8-20(24(26)27-10-14)31-13(3)16-6-12(2)7-17(25)22(16)23-15(11-30(4)28-23)9-19(21)32-29-18;1-12-3-4-17-14(5-12)11-31-19-6-13(10-26-22(19)25)21-16(9-24)27-29(2)18(21)7-15-8-20(23)28-30(15)17/h4,7-9,11-13,17-18H,5-6,10,14H2,1-3H3,(H2,27,28);3-5,8-10,12-13,16-17H,6-7,11,14H2,1-2H3,(H2,27,29);2,8-13,16H,6,14H2,1,3-5H3,(H2,27,28);6-8,10-11,13H,5,9H2,1-4H3,(H2,26,27);3-6,8,10H,7,11H2,1-2H3,(H2,25,26).
What are the key properties of 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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?
22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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 has a molecular weight of 2182.99 g/mol, XLogP of 22.15, 6 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-10-chloro-5,16-dimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-(cyclopropylmethyl)-10,16,19-trimethyl-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;3-ethyl-4-ethynyl-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-14-fluoro-10,16,19-trimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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 is sourced from PubChem (CID 165013807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).