1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate

C97H144N8O24 — CID 165103919

About 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate

1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 165103919) has the molecular formula C97H144N8O24 and a molecular weight of 1806.25 g/mol. Its IUPAC name is 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate
• PubChem CID: 165103919
• Molecular Formula: C97H144N8O24
• Molecular Weight: 1806.25 g/mol
• Exact Mass: 1805.03
• IUPAC Name: 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate
• SMILES: CCCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1.COCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)C(=O)C(O)(O3)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C62H101NO18.C35H43N7O6/c1-40-18-13-12-14-19-41(2)52(73-9)38-48-24-22-42(3)59(68)62(71,81-48)61(70)63-26-16-15-20-49(63)60(69)80-53(39-50(64)43(4)35-46(7)57(67)58(75-11)56(66)45(6)34-40)44(5)36-47-23-25-51(54(37-47)74-10)79-55(65)21-17-27-76-30-31-78-33-32-77-29-28-72-8;1-3-11-44-13-15-46-17-18-47-16-14-45-12-9-31(43)41-10-8-26-19-25(4-5-28(26)22-41)21-42-35-32(34(36)37-23-38-35)33(40-42)27-6-7-30-29(20-27)39-24(2)48-30/h12-14,18-19,35,40,42-45,47-54,57-58,64,67,71H,15-17,20-34,36-39H2,1-11H3;4-7,19-20,23H,3,8-18,21-22H2,1-2H3,(H2,36,37,38)/b14-12+,18-13+,41-19+,46-35+;/t40-,42-,43-,44-,45-,47+,48+,49+,50-,51-,52+,53+,54-,57-,58+,62?;/m1./s1
• InChIKey: YUUKLACAAKPRDR-NQBIFHSPSA-N
• XLogP: 11.32
• TPSA: 394.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.25
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

The IUPAC name of 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate (CID 165103919) is 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate.

What is the SMILES notation for 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

The canonical SMILES for 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate is CCCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1.COCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)C(=O)C(O)(O3)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

The InChIKey is YUUKLACAAKPRDR-NQBIFHSPSA-N. The full InChI is InChI=1S/C62H101NO18.C35H43N7O6/c1-40-18-13-12-14-19-41(2)52(73-9)38-48-24-22-42(3)59(68)62(71,81-48)61(70)63-26-16-15-20-49(63)60(69)80-53(39-50(64)43(4)35-46(7)57(67)58(75-11)56(66)45(6)34-40)44(5)36-47-23-25-51(54(37-47)74-10)79-55(65)21-17-27-76-30-31-78-33-32-77-29-28-72-8;1-3-11-44-13-15-46-17-18-47-16-14-45-12-9-31(43)41-10-8-26-19-25(4-5-28(26)22-41)21-42-35-32(34(36)37-23-38-35)33(40-42)27-6-7-30-29(20-27)39-24(2)48-30/h12-14,18-19,35,40,42-45,47-54,57-58,64,67,71H,15-17,20-34,36-39H2,1-11H3;4-7,19-20,23H,3,8-18,21-22H2,1-2H3,(H2,36,37,38)/b14-12+,18-13+,41-19+,46-35+;/t40-,42-,43-,44-,45-,47+,48+,49+,50-,51-,52+,53+,54-,57-,58+,62?;/m1./s1.

What are the key properties of 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 1806.25 g/mol, XLogP of 11.32, 37 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propan-1-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(8S,11S,13R,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,13,17-trihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,19,35-tetraoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 165103919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).