(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide

C22H29N3O5 — CID 8880495

IUPAC(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1C
InChIInChI=1S/C22H29N3O5/c1-13-7-6-10-18(14(13)2)30-15(3)20(27)24-23-19(26)11-12-25-21(28)16-8-4-5-9-17(16)22(25)29/h6-7,10,15-17H,4-5,8-9,11-12H2,1-3H3,(H,23,26)(H,24,27)/t15-,16-,17+/m1/s1
InChIKeyLEPVPISKEFGEKQ-ZACQAIPSSA-N
MW415.49 g/mol
LogP1.78
Rot. Bonds6

About (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide

(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide (PubChem CID 8880495) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide.

Molecular Properties

Compound Name(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
PubChem CID8880495
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1C
InChIInChI=1S/C22H29N3O5/c1-13-7-6-10-18(14(13)2)30-15(3)20(27)24-23-19(26)11-12-25-21(28)16-8-4-5-9-17(16)22(25)29/h6-7,10,15-17H,4-5,8-9,11-12H2,1-3H3,(H,23,26)(H,24,27)/t15-,16-,17+/m1/s1
InChIKeyLEPVPISKEFGEKQ-ZACQAIPSSA-N
XLogP1.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.78
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'}

Analyze (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide with MolForge

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Related Compounds

(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 7965115
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
N-cycloheptyl-2-(2,3-dimethylphenoxy)propanamide
CID 46771593
2-(2,3-dimethylphenoxy)-N'-(3-thiophen-2-ylpropanoyl)propanehydrazide
CID 24547272
N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide
CID 55341943
(2R)-N-cyclopropyl-2-(2,3-dimethylphenoxy)propanamide
CID 39717598
(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide
CID 9088849
2-(2,3-dimethylphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 24634640
[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9425353
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide?
The IUPAC name of (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) is (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide.
What is the SMILES notation for (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide?
The canonical SMILES for (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide is Cc1cccc(O[C@H](C)C(=O)NNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1C.
What is the InChIKey of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide?
The InChIKey is LEPVPISKEFGEKQ-ZACQAIPSSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-13-7-6-10-18(14(13)2)30-15(3)20(27)24-23-19(26)11-12-25-21(28)16-8-4-5-9-17(16)22(25)29/h6-7,10,15-17H,4-5,8-9,11-12H2,1-3H3,(H,23,26)(H,24,27)/t15-,16-,17+/m1/s1.
What are the key properties of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide?
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide has a molecular weight of 415.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide is sourced from PubChem (CID 8880495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).