(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C121H140Br2N20O15 — CID 158977913

About (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158977913) has the molecular formula C121H140Br2N20O15 and a molecular weight of 2274.38 g/mol. Its IUPAC name is (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 158977913
• Molecular Formula: C121H140Br2N20O15
• Molecular Weight: 2274.38 g/mol
• Exact Mass: 2270.92
• IUPAC Name: (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3.CC(=O)c1nn2c3c(cccc13)CCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cccc13)CCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C31H35BrN4O4.C31H38N6O3.C30H36N6O4.C29H31BrN4O4/c1-19-11-12-27(32)33-23(19)14-25(38)24-15-31-16-26(31)36(24)28(39)17-35-30-21(8-5-3-4-6-13-40-18-31)9-7-10-22(30)29(34-35)20(2)37;1-18-10-11-19(2)33-29(18)34-30(40)24-15-31(4)16-25(31)37(24)26(39)17-36-28-21-9-7-5-6-8-12-32-22(13-21)14-23(28)27(35-36)20(3)38;1-17-8-9-18(2)32-28(17)33-29(39)22-14-30(4)15-24(30)36(22)25(38)16-35-27-21(26(34-35)19(3)37)12-20-13-23(27)40-11-7-5-6-10-31-20;1-17-9-10-25(30)31-21(17)12-23(36)22-13-29-14-24(29)34(22)26(37)15-33-28-19(6-3-4-11-38-16-29)7-5-8-20(28)27(32-33)18(2)35/h7,9-12,24,26H,3-6,8,13-18H2,1-2H3;10-11,13-14,24-25,32H,5-9,12,15-17H2,1-4H3,(H,33,34,40);8-9,12-13,22,24,31H,5-7,10-11,14-16H2,1-4H3,(H,32,33,39);5,7-10,22,24H,3-4,6,11-16H2,1-2H3/t24-,26+,31-;24-,25+,31-;22-,24+,30-;22-,24+,29-/m0000/s1
• InChIKey: JOPWIJJMIRRZLS-CCVIFUNTSA-N
• XLogP: 18.28
• TPSA: 416.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.38
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158977913) is (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3.CC(=O)c1nn2c3c(cccc13)CCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cccc13)CCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is JOPWIJJMIRRZLS-CCVIFUNTSA-N. The full InChI is InChI=1S/C31H35BrN4O4.C31H38N6O3.C30H36N6O4.C29H31BrN4O4/c1-19-11-12-27(32)33-23(19)14-25(38)24-15-31-16-26(31)36(24)28(39)17-35-30-21(8-5-3-4-6-13-40-18-31)9-7-10-22(30)29(34-35)20(2)37;1-18-10-11-19(2)33-29(18)34-30(40)24-15-31(4)16-25(31)37(24)26(39)17-36-28-21-9-7-5-6-8-12-32-22(13-21)14-23(28)27(35-36)20(3)38;1-17-8-9-18(2)32-28(17)33-29(39)22-14-30(4)15-24(30)36(22)25(38)16-35-27-21(26(34-35)19(3)37)12-20-13-23(27)40-11-7-5-6-10-31-20;1-17-9-10-25(30)31-21(17)12-23(36)22-13-29-14-24(29)34(22)26(37)15-33-28-19(6-3-4-11-38-16-29)7-5-8-20(28)27(32-33)18(2)35/h7,9-12,24,26H,3-6,8,13-18H2,1-2H3;10-11,13-14,24-25,32H,5-9,12,15-17H2,1-4H3,(H,33,34,40);8-9,12-13,22,24,31H,5-7,10-11,14-16H2,1-4H3,(H,32,33,39);5,7-10,22,24H,3-4,6,11-16H2,1-2H3/t24-,26+,31-;24-,25+,31-;22-,24+,30-;22-,24+,29-/m0000/s1.

What are the key properties of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 2274.38 g/mol, XLogP of 18.28, 18 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;(1S,19R,22S)-13-acetyl-22-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-3-oxa-14,15,18-triazapentacyclo[16.2.2.18,12.01,19.015,23]tricosa-8(23),9,11,13-tetraen-17-one;(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(13-acetyl-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(16),9,12,14-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158977913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).