N-[3-[[(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-2-carboxamide

C46H50N4O7 — CID 59591023

About N-[3-[[(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-2-carboxamide

N-[3-[[(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-2-carboxamide (PubChem CID 59591023) has the molecular formula C46H50N4O7 and a molecular weight of 770.93 g/mol. Its IUPAC name is N-[3-[[(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-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(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-2-carboxamide
• PubChem CID: 59591023
• Molecular Formula: C46H50N4O7
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.37
• IUPAC Name: N-[3-[[(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-2-carboxamide
• SMILES: COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCNC(=O)c5ccccn5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C46H50N4O7/c1-49-20-16-31-26-39(52-3)41-28-34(31)36(49)23-29-10-13-33(14-11-29)56-40-25-30(12-15-38(40)55-22-8-19-48-46(51)35-9-6-7-18-47-35)24-37-43-32(17-21-50(37)2)27-42(53-4)44(54-5)45(43)57-41/h6-7,9-15,18,25-28,36-37H,8,16-17,19-24H2,1-5H3,(H,48,51)/t36?,37-/m1/s1
• InChIKey: UZIARBSCSTUYEP-SLKOVYPGSA-N
• XLogP: 7.75
• TPSA: 103.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(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-2-carboxamide?

The IUPAC name of N-[3-[[(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-2-carboxamide (CID 59591023) is N-[3-[[(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-2-carboxamide.

What is the SMILES notation for N-[3-[[(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-2-carboxamide?

The canonical SMILES for N-[3-[[(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-2-carboxamide is COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCNC(=O)c5ccccn5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.

What is the InChIKey of N-[3-[[(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-2-carboxamide?

The InChIKey is UZIARBSCSTUYEP-SLKOVYPGSA-N. The full InChI is InChI=1S/C46H50N4O7/c1-49-20-16-31-26-39(52-3)41-28-34(31)36(49)23-29-10-13-33(14-11-29)56-40-25-30(12-15-38(40)55-22-8-19-48-46(51)35-9-6-7-18-47-35)24-37-43-32(17-21-50(37)2)27-42(53-4)44(54-5)45(43)57-41/h6-7,9-15,18,25-28,36-37H,8,16-17,19-24H2,1-5H3,(H,48,51)/t36?,37-/m1/s1.

What are the key properties of N-[3-[[(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-2-carboxamide?

N-[3-[[(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-2-carboxamide has a molecular weight of 770.93 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(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-2-carboxamide is sourced from PubChem (CID 59591023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).