22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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

C121H125N29O8S2 — CID 164961931

IUPAC22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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
SMILESCCc1nsc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1onc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)c(OC)c1C2.COc1cc2n(n1)-c1ccc(C)cc1C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1csnc1-2
InChIInChI=1S/C25H27N7O2.C25H28N6O2.C24H25N5O2.C24H25N5OS.C23H20N6OS/c1-14-4-7-21-19(8-14)15(2)34-22-9-17(12-27-25(22)26)24-20(28-30-31(24)13-16-5-6-16)10-18-11-23(33-3)29-32(18)21;1-6-31-23-16(13-28-31)10-20-22(29-30(4)25(20)32-5)18-8-7-14(2)9-19(18)15(3)33-21-11-17(23)12-27-24(21)26;1-5-20-22-15-10-21(24(25)26-11-15)30-14(3)18-8-13(2)6-7-17(18)23-16(12-29(4)27-23)9-19(22)28-31-20;1-5-19-22-15-9-20(24(25)26-11-15)30-14(3)18-8-13(2)6-7-17(18)23-16(12-29(4)27-23)10-21(22)31-28-19;1-12-4-5-16-17(6-12)13(2)30-20-8-14(10-26-23(20)25)21-18(9-24)27-29(3)19(21)7-15-11-31-28-22(15)16/h4,7-9,11-12,15-16H,5-6,10,13H2,1-3H3,(H2,26,27);7-9,11-13,15H,6,10H2,1-5H3,(H2,26,27);6-8,10-12,14H,5,9H2,1-4H3,(H2,25,26);6-9,11-12,14H,5,10H2,1-4H3,(H2,25,26);4-6,8,10-11,13H,7H2,1-3H3,(H2,25,26)
InChIKeyBYMJEZAWDMXWDT-UHFFFAOYSA-N
MW2177.66 g/mol
LogP22.34
Rot. Bonds7

About 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 164961931) has the molecular formula C121H125N29O8S2 and a molecular weight of 2177.66 g/mol. Its IUPAC name is 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 CID164961931
Molecular FormulaC121H125N29O8S2
Molecular Weight2177.66 g/mol
Exact Mass2175.97
IUPAC Name22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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
SMILESCCc1nsc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1onc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)c(OC)c1C2.COc1cc2n(n1)-c1ccc(C)cc1C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1csnc1-2
InChIInChI=1S/C25H27N7O2.C25H28N6O2.C24H25N5O2.C24H25N5OS.C23H20N6OS/c1-14-4-7-21-19(8-14)15(2)34-22-9-17(12-27-25(22)26)24-20(28-30-31(24)13-16-5-6-16)10-18-11-23(33-3)29-32(18)21;1-6-31-23-16(13-28-31)10-20-22(29-30(4)25(20)32-5)18-8-7-14(2)9-19(18)15(3)33-21-11-17(23)12-27-24(21)26;1-5-20-22-15-10-21(24(25)26-11-15)30-14(3)18-8-13(2)6-7-17(18)23-16(12-29(4)27-23)9-19(22)28-31-20;1-5-19-22-15-9-20(24(25)26-11-15)30-14(3)18-8-13(2)6-7-17(18)23-16(12-29(4)27-23)10-21(22)31-28-19;1-12-4-5-16-17(6-12)13(2)30-20-8-14(10-26-23(20)25)21-18(9-24)27-29(3)19(21)7-15-11-31-28-22(15)16/h4,7-9,11-12,15-16H,5-6,10,13H2,1-3H3,(H2,26,27);7-9,11-13,15H,6,10H2,1-5H3,(H2,26,27);6-8,10-12,14H,5,9H2,1-4H3,(H2,25,26);6-9,11-12,14H,5,10H2,1-4H3,(H2,25,26);4-6,8,10-11,13H,7H2,1-3H3,(H2,25,26)
InChIKeyBYMJEZAWDMXWDT-UHFFFAOYSA-N
XLogP22.34
TPSA472.39 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds7
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002177.66
LogP ≤ 522.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Analyze 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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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Frequently Asked Questions

What is the IUPAC name of 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 164961931) is 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 CCc1nsc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1onc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)c(OC)c1C2.COc1cc2n(n1)-c1ccc(C)cc1C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1csnc1-2.
What is the InChIKey of 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 BYMJEZAWDMXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2.C25H28N6O2.C24H25N5O2.C24H25N5OS.C23H20N6OS/c1-14-4-7-21-19(8-14)15(2)34-22-9-17(12-27-25(22)26)24-20(28-30-31(24)13-16-5-6-16)10-18-11-23(33-3)29-32(18)21;1-6-31-23-16(13-28-31)10-20-22(29-30(4)25(20)32-5)18-8-7-14(2)9-19(18)15(3)33-21-11-17(23)12-27-24(21)26;1-5-20-22-15-10-21(24(25)26-11-15)30-14(3)18-8-13(2)6-7-17(18)23-16(12-29(4)27-23)9-19(22)28-31-20;1-5-19-22-15-9-20(24(25)26-11-15)30-14(3)18-8-13(2)6-7-17(18)23-16(12-29(4)27-23)10-21(22)31-28-19;1-12-4-5-16-17(6-12)13(2)30-20-8-14(10-26-23(20)25)21-18(9-24)27-29(3)19(21)7-15-11-31-28-22(15)16/h4,7-9,11-12,15-16H,5-6,10,13H2,1-3H3,(H2,26,27);7-9,11-13,15H,6,10H2,1-5H3,(H2,26,27);6-8,10-12,14H,5,9H2,1-4H3,(H2,25,26);6-9,11-12,14H,5,10H2,1-4H3,(H2,25,26);4-6,8,10-11,13H,7H2,1-3H3,(H2,25,26).
What are the key properties of 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 2177.66 g/mol, XLogP of 22.34, 7 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10-methoxy-16,19-dimethyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-9-methoxy-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-decaen-22-amine;3-ethyl-10,16,19-trimethyl-4,20-dioxa-5,10,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-5-thia-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 164961931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).