N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide

C25H22N4O3 — CID 24797842

IUPACN-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
SMILESNc1nccc2ccc(NC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H22N4O3/c26-23-20-15-19(12-11-16(20)13-14-27-23)28-25(32)22(30)21(17-7-3-1-4-8-17)29-24(31)18-9-5-2-6-10-18/h1-15,21-22,30H,(H2,26,27)(H,28,32)(H,29,31)
InChIKeyNLOKYAMQHUJCCJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.29
Rot. Bonds6

About N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide

N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide (PubChem CID 24797842) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
PubChem CID24797842
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC NameN-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
SMILESNc1nccc2ccc(NC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H22N4O3/c26-23-20-15-19(12-11-16(20)13-14-27-23)28-25(32)22(30)21(17-7-3-1-4-8-17)29-24(31)18-9-5-2-6-10-18/h1-15,21-22,30H,(H2,26,27)(H,28,32)(H,29,31)
InChIKeyNLOKYAMQHUJCCJ-UHFFFAOYSA-N
XLogP3.29
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
CID 24797674
N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide
CID 70308628
N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 66658072
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
CID 24798295
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyridin-3-ylbenzamide
CID 66658182
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 66658376
(5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
CID 91578202
[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
CID 66658222
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methyl-1H-indole-2-carboxamide
CID 24797309
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide (CID 24797842) is N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide is Nc1nccc2ccc(NC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is NLOKYAMQHUJCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c26-23-20-15-19(12-11-16(20)13-14-27-23)28-25(32)22(30)21(17-7-3-1-4-8-17)29-24(31)18-9-5-2-6-10-18/h1-15,21-22,30H,(H2,26,27)(H,28,32)(H,29,31).
What are the key properties of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 24797842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).