4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide

C28H24N6O2 — CID 11518547

IUPAC4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc(C(Cc3ccccc3)C(=O)Nc3ccc4c(N)nccc4c3)[nH]2)cc1
InChIInChI=1S/C28H24N6O2/c29-25-22-11-10-21(15-20(22)12-13-31-25)33-28(36)23(14-17-4-2-1-3-5-17)27-32-16-24(34-27)18-6-8-19(9-7-18)26(30)35/h1-13,15-16,23H,14H2,(H2,29,31)(H2,30,35)(H,32,34)(H,33,36)
InChIKeyHJOLDXQRTBSRHH-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.27
Rot. Bonds7

About 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide

4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide (PubChem CID 11518547) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide
PubChem CID11518547
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc(C(Cc3ccccc3)C(=O)Nc3ccc4c(N)nccc4c3)[nH]2)cc1
InChIInChI=1S/C28H24N6O2/c29-25-22-11-10-21(15-20(22)12-13-31-25)33-28(36)23(14-17-4-2-1-3-5-17)27-32-16-24(34-27)18-6-8-19(9-7-18)26(30)35/h1-13,15-16,23H,14H2,(H2,29,31)(H2,30,35)(H,32,34)(H,33,36)
InChIKeyHJOLDXQRTBSRHH-UHFFFAOYSA-N
XLogP4.27
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide?
The IUPAC name of 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide (CID 11518547) is 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide.
What is the SMILES notation for 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide?
The canonical SMILES for 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide is NC(=O)c1ccc(-c2cnc(C(Cc3ccccc3)C(=O)Nc3ccc4c(N)nccc4c3)[nH]2)cc1.
What is the InChIKey of 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide?
The InChIKey is HJOLDXQRTBSRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c29-25-22-11-10-21(15-20(22)12-13-31-25)33-28(36)23(14-17-4-2-1-3-5-17)27-32-16-24(34-27)18-6-8-19(9-7-18)26(30)35/h1-13,15-16,23H,14H2,(H2,29,31)(H2,30,35)(H,32,34)(H,33,36).
What are the key properties of 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide?
4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide has a molecular weight of 476.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide is sourced from PubChem (CID 11518547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).