(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide

C22H23N3O5 — CID 9425397

IUPAC(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)CN2C(=O)Cc3ccccc3C2=O)c1C
InChIInChI=1S/C22H23N3O5/c1-13-7-6-10-18(14(13)2)30-15(3)21(28)24-23-19(26)12-25-20(27)11-16-8-4-5-9-17(16)22(25)29/h4-10,15H,11-12H2,1-3H3,(H,23,26)(H,24,28)/t15-/m1/s1
InChIKeySMSHNHNTTJLGIP-OAHLLOKOSA-N
MW409.44 g/mol
LogP1.44
Rot. Bonds5

About (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide

(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide (PubChem CID 9425397) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide.

Molecular Properties

Compound Name(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
PubChem CID9425397
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)CN2C(=O)Cc3ccccc3C2=O)c1C
InChIInChI=1S/C22H23N3O5/c1-13-7-6-10-18(14(13)2)30-15(3)21(28)24-23-19(26)12-25-20(27)11-16-8-4-5-9-17(16)22(25)29/h4-10,15H,11-12H2,1-3H3,(H,23,26)(H,24,28)/t15-/m1/s1
InChIKeySMSHNHNTTJLGIP-OAHLLOKOSA-N
XLogP1.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide
CID 9425365
2-(2,3-dimethylphenoxy)-N'-[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]propanehydrazide
CID 24547274
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
CID 8880495
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9321445
2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 46520127
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
2-(2,3-dimethylphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 24634640
2-(2,3-dimethylphenoxy)-N'-[2-(N-ethylanilino)acetyl]propanehydrazide
CID 55862167
5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 9278553
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylmethoxypropanehydrazide
CID 55650544

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide?
The IUPAC name of (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide (CID 9425397) is (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide.
What is the SMILES notation for (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide?
The canonical SMILES for (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide is Cc1cccc(O[C@H](C)C(=O)NNC(=O)CN2C(=O)Cc3ccccc3C2=O)c1C.
What is the InChIKey of (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide?
The InChIKey is SMSHNHNTTJLGIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13-7-6-10-18(14(13)2)30-15(3)21(28)24-23-19(26)12-25-20(27)11-16-8-4-5-9-17(16)22(25)29/h4-10,15H,11-12H2,1-3H3,(H,23,26)(H,24,28)/t15-/m1/s1.
What are the key properties of (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide?
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide has a molecular weight of 409.44 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide is sourced from PubChem (CID 9425397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).