N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide

C40H30N10O — CID 139307876

IUPACN'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnc(-c3c(N)ncc4c(/N=C(\N)c5ccc(-c6ccc(-c7c(N)ncc8ccccc78)cc6)cc5)cccc34)o2)cc1
InChIInChI=1S/C40H30N10O/c41-35(42)25-14-18-27(19-15-25)39-49-50-40(51-39)34-30-6-3-7-32(31(30)21-47-38(34)45)48-36(43)26-16-10-23(11-17-26)22-8-12-24(13-9-22)33-29-5-2-1-4-28(29)20-46-37(33)44/h1-21H,(H3,41,42)(H2,43,48)(H2,44,46)(H2,45,47)
InChIKeyLMEQHFDSEPZRPL-UHFFFAOYSA-N
MW666.75 g/mol
LogP7.32
Rot. Bonds7

About N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide

N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide (PubChem CID 139307876) has the molecular formula C40H30N10O and a molecular weight of 666.75 g/mol. Its IUPAC name is N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide
PubChem CID139307876
Molecular FormulaC40H30N10O
Molecular Weight666.75 g/mol
Exact Mass666.26
IUPAC NameN'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnc(-c3c(N)ncc4c(/N=C(\N)c5ccc(-c6ccc(-c7c(N)ncc8ccccc78)cc6)cc5)cccc34)o2)cc1
InChIInChI=1S/C40H30N10O/c41-35(42)25-14-18-27(19-15-25)39-49-50-40(51-39)34-30-6-3-7-32(31(30)21-47-38(34)45)48-36(43)26-16-10-23(11-17-26)22-8-12-24(13-9-22)33-29-5-2-1-4-28(29)20-46-37(33)44/h1-21H,(H3,41,42)(H2,43,48)(H2,44,46)(H2,45,47)
InChIKeyLMEQHFDSEPZRPL-UHFFFAOYSA-N
XLogP7.32
TPSA204.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 57.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide?
The IUPAC name of N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide (CID 139307876) is N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide?
The canonical SMILES for N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2nnc(-c3c(N)ncc4c(/N=C(\N)c5ccc(-c6ccc(-c7c(N)ncc8ccccc78)cc6)cc5)cccc34)o2)cc1.
What is the InChIKey of N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide?
The InChIKey is LMEQHFDSEPZRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N10O/c41-35(42)25-14-18-27(19-15-25)39-49-50-40(51-39)34-30-6-3-7-32(31(30)21-47-38(34)45)48-36(43)26-16-10-23(11-17-26)22-8-12-24(13-9-22)33-29-5-2-1-4-28(29)20-46-37(33)44/h1-21H,(H3,41,42)(H2,43,48)(H2,44,46)(H2,45,47).
What are the key properties of N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide?
N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide has a molecular weight of 666.75 g/mol, XLogP of 7.32, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-amino-4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-8-yl]-4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 139307876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).