7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide

C45H32N8O2 — CID 118729358

IUPAC7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide
SMILESO=C(N/N=C/c1nccc2ccccc12)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)N/N=C/c5nccc6ccccc56)ccc24)N(C3)C1
InChIInChI=1S/C45H32N8O2/c54-44(50-48-23-40-36-7-3-1-5-28(36)17-19-46-40)32-9-13-34-30(21-32)11-15-42-38(34)25-52-27-53(42)26-39-35-14-10-33(22-31(35)12-16-43(39)52)45(55)51-49-24-41-37-8-4-2-6-29(37)18-20-47-41/h1-24H,25-27H2,(H,50,54)(H,51,55)/b48-23+,49-24+
InChIKeyQUFLFBVDUOQJRS-BXQOPHAQSA-N
MW716.81 g/mol
LogP7.91
Rot. Bonds6

About 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide

7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide (PubChem CID 118729358) has the molecular formula C45H32N8O2 and a molecular weight of 716.81 g/mol. Its IUPAC name is 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide.

Molecular Properties

Compound Name7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide
PubChem CID118729358
Molecular FormulaC45H32N8O2
Molecular Weight716.81 g/mol
Exact Mass716.26
IUPAC Name7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide
SMILESO=C(N/N=C/c1nccc2ccccc12)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)N/N=C/c5nccc6ccccc56)ccc24)N(C3)C1
InChIInChI=1S/C45H32N8O2/c54-44(50-48-23-40-36-7-3-1-5-28(36)17-19-46-40)32-9-13-34-30(21-32)11-15-42-38(34)25-52-27-53(42)26-39-35-14-10-33(22-31(35)12-16-43(39)52)45(55)51-49-24-41-37-8-4-2-6-29(37)18-20-47-41/h1-24H,25-27H2,(H,50,54)(H,51,55)/b48-23+,49-24+
InChIKeyQUFLFBVDUOQJRS-BXQOPHAQSA-N
XLogP7.91
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
The IUPAC name of 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide (CID 118729358) is 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide.
What is the SMILES notation for 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
The canonical SMILES for 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide is O=C(N/N=C/c1nccc2ccccc12)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)N/N=C/c5nccc6ccccc56)ccc24)N(C3)C1.
What is the InChIKey of 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
The InChIKey is QUFLFBVDUOQJRS-BXQOPHAQSA-N. The full InChI is InChI=1S/C45H32N8O2/c54-44(50-48-23-40-36-7-3-1-5-28(36)17-19-46-40)32-9-13-34-30(21-32)11-15-42-38(34)25-52-27-53(42)26-39-35-14-10-33(22-31(35)12-16-43(39)52)45(55)51-49-24-41-37-8-4-2-6-29(37)18-20-47-41/h1-24H,25-27H2,(H,50,54)(H,51,55)/b48-23+,49-24+.
What are the key properties of 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide has a molecular weight of 716.81 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,19-N-bis[(E)-isoquinolin-1-ylmethylideneamino]-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide is sourced from PubChem (CID 118729358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).