2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide

C20H19N3O3 — CID 124883731

IUPAC2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide
SMILESCc1ccc(NC(=O)[C@@H](C)n2ccc3ccccc3c2=O)cc1C(N)=O
InChIInChI=1S/C20H19N3O3/c1-12-7-8-15(11-17(12)18(21)24)22-19(25)13(2)23-10-9-14-5-3-4-6-16(14)20(23)26/h3-11,13H,1-2H3,(H2,21,24)(H,22,25)/t13-/m1/s1
InChIKeyKQBBXFSHACLRHX-CYBMUJFWSA-N
MW349.39 g/mol
LogP2.61
Rot. Bonds4

About 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide

2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide (PubChem CID 124883731) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide.

Molecular Properties

Compound Name2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide
PubChem CID124883731
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide
SMILESCc1ccc(NC(=O)[C@@H](C)n2ccc3ccccc3c2=O)cc1C(N)=O
InChIInChI=1S/C20H19N3O3/c1-12-7-8-15(11-17(12)18(21)24)22-19(25)13(2)23-10-9-14-5-3-4-6-16(14)20(23)26/h3-11,13H,1-2H3,(H2,21,24)(H,22,25)/t13-/m1/s1
InChIKeyKQBBXFSHACLRHX-CYBMUJFWSA-N
XLogP2.61
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide
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5-(2-aminopentanoylamino)-2-methylbenzamide;hydrochloride
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(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
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CID 166265827
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2-methyl-5-[[(2S,3R)-3-methylpentan-2-yl]amino]benzamide
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2-methyl-5-[[(2R,3R)-3-methylpentan-2-yl]amino]benzamide
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CID 163231879
3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
CID 82151708
N-(3-chloro-4-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 110430059
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CID 3150564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide?
The IUPAC name of 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide (CID 124883731) is 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide.
What is the SMILES notation for 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide?
The canonical SMILES for 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide is Cc1ccc(NC(=O)[C@@H](C)n2ccc3ccccc3c2=O)cc1C(N)=O.
What is the InChIKey of 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide?
The InChIKey is KQBBXFSHACLRHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-7-8-15(11-17(12)18(21)24)22-19(25)13(2)23-10-9-14-5-3-4-6-16(14)20(23)26/h3-11,13H,1-2H3,(H2,21,24)(H,22,25)/t13-/m1/s1.
What are the key properties of 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide?
2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide has a molecular weight of 349.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 124883731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).