(17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile

C65H65N19O8 — CID 158732536

IUPAC(17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C1CC(O2)N1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2
InChIInChI=1S/C22H23N7O2.C22H22N6O3.C21H20N6O3/c1-11-5-6-17-13(7-11)12(2)30-22-21(24)25-10-14(26-22)19-16(9-23)29(4)27-20(19)15-8-18(31-17)28(15)3;1-11-4-5-16-13(8-11)12(2)29-22-20(24)25-10-14(26-22)19-15(9-23)28(3)27-21(19)31-18-7-6-17(18)30-16;1-10-4-5-15-12(6-10)11(2)28-21-19(23)24-9-13(25-21)18-14(8-22)27(3)26-20(18)30-17-7-16(17)29-15/h5-7,10,12,15,18H,8H2,1-4H3,(H2,24,25);4-5,8,10,12,17-18H,6-7H2,1-3H3,(H2,24,25);4-6,9,11,16-17H,7H2,1-3H3,(H2,23,24)/t12-,15?,18?;12-,17?,18?;11-,16?,17?/m111/s1
InChIKeyILGRPHZSJZGDRF-NGZYUTMFSA-N
MW1240.36 g/mol
LogP8.65
Rot. Bonds

About (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile

(17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile (PubChem CID 158732536) has the molecular formula C65H65N19O8 and a molecular weight of 1240.36 g/mol. Its IUPAC name is (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
PubChem CID158732536
Molecular FormulaC65H65N19O8
Molecular Weight1240.36 g/mol
Exact Mass1239.53
IUPAC Name(17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C1CC(O2)N1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2
InChIInChI=1S/C22H23N7O2.C22H22N6O3.C21H20N6O3/c1-11-5-6-17-13(7-11)12(2)30-22-21(24)25-10-14(26-22)19-16(9-23)29(4)27-20(19)15-8-18(31-17)28(15)3;1-11-4-5-16-13(8-11)12(2)29-22-20(24)25-10-14(26-22)19-15(9-23)28(3)27-21(19)31-18-7-6-17(18)30-16;1-10-4-5-15-12(6-10)11(2)28-21-19(23)24-9-13(25-21)18-14(8-22)27(3)26-20(18)30-17-7-16(17)29-15/h5-7,10,12,15,18H,8H2,1-4H3,(H2,24,25);4-5,8,10,12,17-18H,6-7H2,1-3H3,(H2,24,25);4-6,9,11,16-17H,7H2,1-3H3,(H2,23,24)/t12-,15?,18?;12-,17?,18?;11-,16?,17?/m111/s1
InChIKeyILGRPHZSJZGDRF-NGZYUTMFSA-N
XLogP8.65
TPSA357.31 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.36
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
The IUPAC name of (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile (CID 158732536) is (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C1CC(O2)N1C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2.
What is the InChIKey of (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
The InChIKey is ILGRPHZSJZGDRF-NGZYUTMFSA-N. The full InChI is InChI=1S/C22H23N7O2.C22H22N6O3.C21H20N6O3/c1-11-5-6-17-13(7-11)12(2)30-22-21(24)25-10-14(26-22)19-16(9-23)29(4)27-20(19)15-8-18(31-17)28(15)3;1-11-4-5-16-13(8-11)12(2)29-22-20(24)25-10-14(26-22)19-15(9-23)28(3)27-21(19)31-18-7-6-17(18)30-16;1-10-4-5-15-12(6-10)11(2)28-21-19(23)24-9-13(25-21)18-14(8-22)27(3)26-20(18)30-17-7-16(17)29-15/h5-7,10,12,15,18H,8H2,1-4H3,(H2,24,25);4-5,8,10,12,17-18H,6-7H2,1-3H3,(H2,24,25);4-6,9,11,16-17H,7H2,1-3H3,(H2,23,24)/t12-,15?,18?;12-,17?,18?;11-,16?,17?/m111/s1.
What are the key properties of (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
(17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile has a molecular weight of 1240.36 g/mol, XLogP of 8.65, 0 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-4,8,14,17-tetramethyl-10,18-dioxa-4,5,8,21,23-pentazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23,25-tetrazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22,24-tetrazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile is sourced from PubChem (CID 158732536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).