3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide

C64H85N3O37 — CID 177458043

About 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide

3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide (PubChem CID 177458043) has the molecular formula C64H85N3O37 and a molecular weight of 1488.37 g/mol. Its IUPAC name is 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide
• PubChem CID: 177458043
• Molecular Formula: C64H85N3O37
• Molecular Weight: 1488.37 g/mol
• Exact Mass: 1487.49
• IUPAC Name: 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide
• SMILES: COc1ccc(C(=O)c2cc(C(=O)NCC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)c3cc(-c4ccncc4)ccn23)cc1
• InChI: InChI=1S/C64H85N3O37/c1-90-24-4-2-22(3-5-24)35(74)27-13-25(26-12-23(8-11-67(26)27)21-6-9-65-10-7-21)57(89)66-14-28-50-36(75)43(82)58(91-28)99-51-29(15-68)93-60(45(84)38(51)77)101-53-31(17-70)95-62(47(86)40(53)79)103-55-33(19-72)97-64(49(88)42(55)81)104-56-34(20-73)96-63(48(87)41(56)80)102-54-32(18-71)94-61(46(85)39(54)78)100-52-30(16-69)92-59(98-50)44(83)37(52)76/h2-13,28-34,36-56,58-64,68-73,75-88H,14-20H2,1H3,(H,66,89)
• InChIKey: DAYQUULADJJYIJ-UHFFFAOYSA-N
• XLogP: -11.24
• TPSA: 606.52 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 39
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.37
LogP ≤ 5	-11.24
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide?

The IUPAC name of 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide (CID 177458043) is 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide.

What is the SMILES notation for 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide?

The canonical SMILES for 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide is COc1ccc(C(=O)c2cc(C(=O)NCC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)c3cc(-c4ccncc4)ccn23)cc1.

What is the InChIKey of 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide?

The InChIKey is DAYQUULADJJYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H85N3O37/c1-90-24-4-2-22(3-5-24)35(74)27-13-25(26-12-23(8-11-67(26)27)21-6-9-65-10-7-21)57(89)66-14-28-50-36(75)43(82)58(91-28)99-51-29(15-68)93-60(45(84)38(51)77)101-53-31(17-70)95-62(47(86)40(53)79)103-55-33(19-72)97-64(49(88)42(55)81)104-56-34(20-73)96-63(48(87)41(56)80)102-54-32(18-71)94-61(46(85)39(54)78)100-52-30(16-69)92-59(98-50)44(83)37(52)76/h2-13,28-34,36-56,58-64,68-73,75-88H,14-20H2,1H3,(H,66,89).

What are the key properties of 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide?

3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide has a molecular weight of 1488.37 g/mol, XLogP of -11.24, 13 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxybenzoyl)-7-pyridin-4-yl-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]indolizine-1-carboxamide is sourced from PubChem (CID 177458043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).