3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide

C25H23N7O3 — CID 171559897

IUPAC3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide
SMILESCCCOc1cccc2[nH]c(NC(=O)C=CNc3nccc4ccc(-c5noc(C)n5)cc34)nc12
InChIInChI=1S/C25H23N7O3/c1-3-13-34-20-6-4-5-19-22(20)31-25(29-19)30-21(33)10-12-27-24-18-14-17(23-28-15(2)35-32-23)8-7-16(18)9-11-26-24/h4-12,14H,3,13H2,1-2H3,(H,26,27)(H2,29,30,31,33)
InChIKeyIKRNCGKCRWHADP-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.82
Rot. Bonds8

About 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide (PubChem CID 171559897) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide
PubChem CID171559897
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide
SMILESCCCOc1cccc2[nH]c(NC(=O)C=CNc3nccc4ccc(-c5noc(C)n5)cc34)nc12
InChIInChI=1S/C25H23N7O3/c1-3-13-34-20-6-4-5-19-22(20)31-25(29-19)30-21(33)10-12-27-24-18-14-17(23-28-15(2)35-32-23)8-7-16(18)9-11-26-24/h4-12,14H,3,13H2,1-2H3,(H,26,27)(H2,29,30,31,33)
InChIKeyIKRNCGKCRWHADP-UHFFFAOYSA-N
XLogP4.82
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide (CID 171559897) is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide is CCCOc1cccc2[nH]c(NC(=O)C=CNc3nccc4ccc(-c5noc(C)n5)cc34)nc12.
What is the InChIKey of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide?
The InChIKey is IKRNCGKCRWHADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-3-13-34-20-6-4-5-19-22(20)31-25(29-19)30-21(33)10-12-27-24-18-14-17(23-28-15(2)35-32-23)8-7-16(18)9-11-26-24/h4-12,14H,3,13H2,1-2H3,(H,26,27)(H2,29,30,31,33).
What are the key properties of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide?
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide has a molecular weight of 469.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171559897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).