1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea

C35H28N12O2 — CID 129262467

IUPAC1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2c(N)ncc3ccc(Nc4ncc5ccccc5c4-c4nnc(-c5ccc(/C(N)=N/[H])cc5)o4)cc23)cc1
InChIInChI=1S/C35H28N12O2/c36-29(37)18-5-7-20(8-6-18)33-46-47-34(49-33)27-25-4-2-1-3-21(25)17-42-32(27)43-24-14-11-22-16-41-31(40)28(26(22)15-24)45-35(48)44-23-12-9-19(10-13-23)30(38)39/h1-17H,(H3,36,37)(H3,38,39)(H2,40,41)(H,42,43)(H2,44,45,48)
InChIKeyIUUYRCYCYFTZKJ-UHFFFAOYSA-N
MW648.69 g/mol
LogP6.04
Rot. Bonds8

About 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea

1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea (PubChem CID 129262467) has the molecular formula C35H28N12O2 and a molecular weight of 648.69 g/mol. Its IUPAC name is 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea.

Molecular Properties

Compound Name1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea
PubChem CID129262467
Molecular FormulaC35H28N12O2
Molecular Weight648.69 g/mol
Exact Mass648.25
IUPAC Name1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2c(N)ncc3ccc(Nc4ncc5ccccc5c4-c4nnc(-c5ccc(/C(N)=N/[H])cc5)o4)cc23)cc1
InChIInChI=1S/C35H28N12O2/c36-29(37)18-5-7-20(8-6-18)33-46-47-34(49-33)27-25-4-2-1-3-21(25)17-42-32(27)43-24-14-11-22-16-41-31(40)28(26(22)15-24)45-35(48)44-23-12-9-19(10-13-23)30(38)39/h1-17H,(H3,36,37)(H3,38,39)(H2,40,41)(H,42,43)(H2,44,45,48)
InChIKeyIUUYRCYCYFTZKJ-UHFFFAOYSA-N
XLogP6.04
TPSA243.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 56.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea?
The IUPAC name of 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea (CID 129262467) is 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea.
What is the SMILES notation for 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea?
The canonical SMILES for 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea is [H]/N=C(\N)c1ccc(NC(=O)Nc2c(N)ncc3ccc(Nc4ncc5ccccc5c4-c4nnc(-c5ccc(/C(N)=N/[H])cc5)o4)cc23)cc1.
What is the InChIKey of 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea?
The InChIKey is IUUYRCYCYFTZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N12O2/c36-29(37)18-5-7-20(8-6-18)33-46-47-34(49-33)27-25-4-2-1-3-21(25)17-42-32(27)43-24-14-11-22-16-41-31(40)28(26(22)15-24)45-35(48)44-23-12-9-19(10-13-23)30(38)39/h1-17H,(H3,36,37)(H3,38,39)(H2,40,41)(H,42,43)(H2,44,45,48).
What are the key properties of 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea?
1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea has a molecular weight of 648.69 g/mol, XLogP of 6.04, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea is sourced from PubChem (CID 129262467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).