N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide

C48H52N4O8 — CID 87059704

About N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide

N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide (PubChem CID 87059704) has the molecular formula C48H52N4O8 and a molecular weight of 812.96 g/mol. Its IUPAC name is N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide
• PubChem CID: 87059704
• Molecular Formula: C48H52N4O8
• Molecular Weight: 812.96 g/mol
• Exact Mass: 812.38
• IUPAC Name: N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide
• SMILES: COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCN(C=O)C(=O)c5ccncc5C)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C48H52N4O8/c1-30-28-49-17-14-36(30)48(54)52(29-53)18-7-21-58-40-13-10-32-23-39-45-34(16-20-51(39)3)26-44(56-5)46(57-6)47(45)60-43-27-37-33(25-41(43)55-4)15-19-50(2)38(37)22-31-8-11-35(12-9-31)59-42(40)24-32/h8-14,17,24-29,38-39H,7,15-16,18-23H2,1-6H3/t38-,39+/m0/s1
• InChIKey: GTNQYYNGWJOUJT-ZESVVUHVSA-N
• XLogP: 7.92
• TPSA: 112.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.96
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide?

The IUPAC name of N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide (CID 87059704) is N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide.

What is the SMILES notation for N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide?

The canonical SMILES for N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide is COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCN(C=O)C(=O)c5ccncc5C)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4.

What is the InChIKey of N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide?

The InChIKey is GTNQYYNGWJOUJT-ZESVVUHVSA-N. The full InChI is InChI=1S/C48H52N4O8/c1-30-28-49-17-14-36(30)48(54)52(29-53)18-7-21-58-40-13-10-32-23-39-45-34(16-20-51(39)3)26-44(56-5)46(57-6)47(45)60-43-27-37-33(25-41(43)55-4)15-19-50(2)38(37)22-31-8-11-35(12-9-31)59-42(40)24-32/h8-14,17,24-29,38-39H,7,15-16,18-23H2,1-6H3/t38-,39+/m0/s1.

What are the key properties of N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide?

N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide has a molecular weight of 812.96 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-formyl-3-methyl-N-[3-[[(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 87059704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).