(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide

C22H24N4O4 — CID 98787486

IUPAC(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(Cn2ccnc2)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C22H24N4O4/c1-13(26-21(28)18-16-6-7-17(30-16)19(18)22(26)29)20(27)24-10-14-2-4-15(5-3-14)11-25-9-8-23-12-25/h2-5,8-9,12-13,16-19H,6-7,10-11H2,1H3,(H,24,27)/t13-,16-,17-,18-,19+/m1/s1
InChIKeyWDSIWXDFUUIQOU-PYJZQUQOSA-N
MW408.46 g/mol
LogP1.10
Rot. Bonds6

About (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide

(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 98787486) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID98787486
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(Cn2ccnc2)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C22H24N4O4/c1-13(26-21(28)18-16-6-7-17(30-16)19(18)22(26)29)20(27)24-10-14-2-4-15(5-3-14)11-25-9-8-23-12-25/h2-5,8-9,12-13,16-19H,6-7,10-11H2,1H3,(H,24,27)/t13-,16-,17-,18-,19+/m1/s1
InChIKeyWDSIWXDFUUIQOU-PYJZQUQOSA-N
XLogP1.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide with MolForge

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Related Compounds

(2R)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 94029530
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 37426840
(4S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94036187
3-cyclopentyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
CID 37426831
2-(4-ethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426208
(2R)-1-benzyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]azetidine-2-carboxamide
CID 96509471
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 37422955
(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid
CID 98216197
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(2R)-N-benzyl-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124718458
(2S)-N-benzyl-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98278836
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210327

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide (CID 98787486) is (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide is C[C@H](C(=O)NCc1ccc(Cn2ccnc2)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1.
What is the InChIKey of (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is WDSIWXDFUUIQOU-PYJZQUQOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(26-21(28)18-16-6-7-17(30-16)19(18)22(26)29)20(27)24-10-14-2-4-15(5-3-14)11-25-9-8-23-12-25/h2-5,8-9,12-13,16-19H,6-7,10-11H2,1H3,(H,24,27)/t13-,16-,17-,18-,19+/m1/s1.
What are the key properties of (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 408.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 98787486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).