1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate

C96H141N9O24 — CID 160607528

About 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 160607528) has the molecular formula C96H141N9O24 and a molecular weight of 1805.22 g/mol. Its IUPAC name is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
• PubChem CID: 160607528
• Molecular Formula: C96H141N9O24
• Molecular Weight: 1805.22 g/mol
• Exact Mass: 1804.01
• IUPAC Name: 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
• SMILES: CCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCOCCOCCCC(=O)O[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC
• InChI: InChI=1S/C63H101NO18.C33H40N8O6/c1-12-76-29-30-78-33-34-79-32-31-77-28-18-22-56(67)81-58-46(7)36-43(4)52(66)40-54(44(5)37-48-24-26-51(65)55(38-48)74-10)80-62(71)50-21-16-17-27-64(50)61(70)60(69)63(72)47(8)23-25-49(82-63)39-53(73-9)42(3)20-15-13-14-19-41(2)35-45(6)57(68)59(58)75-11;1-2-43-11-12-45-15-16-46-14-13-44-10-8-28(42)40-9-7-23-17-22(3-4-25(23)20-40)19-41-32-29(31(34)36-21-37-32)30(39-41)24-5-6-27-26(18-24)38-33(35)47-27/h13-15,19-20,36,41,43-45,47-51,53-55,58-59,65,72H,12,16-18,21-35,37-40H2,1-11H3;3-6,17-18,21H,2,7-16,19-20H2,1H3,(H2,35,38)(H2,34,36,37)/b15-13+,19-14-,42-20+,46-36+;/t41-,43-,44-,45-,47-,48+,49+,50+,51-,53+,54+,55-,58-,59+,63-;/m1./s1
• InChIKey: RFBPVRCGAGWVDD-DURCUBMVSA-N
• XLogP: 10.81
• TPSA: 417.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.22
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate (CID 160607528) is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate.

What is the SMILES notation for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The canonical SMILES for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate is CCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCOCCOCCCC(=O)O[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC.

What is the InChIKey of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The InChIKey is RFBPVRCGAGWVDD-DURCUBMVSA-N. The full InChI is InChI=1S/C63H101NO18.C33H40N8O6/c1-12-76-29-30-78-33-34-79-32-31-77-28-18-22-56(67)81-58-46(7)36-43(4)52(66)40-54(44(5)37-48-24-26-51(65)55(38-48)74-10)80-62(71)50-21-16-17-27-64(50)61(70)60(69)63(72)47(8)23-25-49(82-63)39-53(73-9)42(3)20-15-13-14-19-41(2)35-45(6)57(68)59(58)75-11;1-2-43-11-12-45-15-16-46-14-13-44-10-8-28(42)40-9-7-23-17-22(3-4-25(23)20-40)19-41-32-29(31(34)36-21-37-32)30(39-41)24-5-6-27-26(18-24)38-33(35)47-27/h13-15,19-20,36,41,43-45,47-51,53-55,58-59,65,72H,12,16-18,21-35,37-40H2,1-11H3;3-6,17-18,21H,2,7-16,19-20H2,1H3,(H2,35,38)(H2,34,36,37)/b15-13+,19-14-,42-20+,46-36+;/t41-,43-,44-,45-,47-,48+,49+,50+,51-,53+,54+,55-,58-,59+,63-;/m1./s1.

What are the key properties of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 1805.22 g/mol, XLogP of 10.81, 37 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 160607528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).