(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide

C25H26N2O3 — CID 6599016

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C25H26N2O3/c1-17(27-24(29)20-15-9-10-16-21(20)25(27)30)23(28)26(2)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-14,17,20-22H,15-16H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyREQVVYNOYLJNIB-YYWHXJBOSA-N
MW402.49 g/mol
LogP3.57
Rot. Bonds5

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide (PubChem CID 6599016) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide
PubChem CID6599016
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C25H26N2O3/c1-17(27-24(29)20-15-9-10-16-21(20)25(27)30)23(28)26(2)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-14,17,20-22H,15-16H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyREQVVYNOYLJNIB-YYWHXJBOSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 124811832
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 41038343
(3aR,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124838444
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936700
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide (CID 6599016) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide is C[C@@H](C(=O)N(C)C(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide?
The InChIKey is REQVVYNOYLJNIB-YYWHXJBOSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17(27-24(29)20-15-9-10-16-21(20)25(27)30)23(28)26(2)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-14,17,20-22H,15-16H2,1-2H3/t17-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide has a molecular weight of 402.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide is sourced from PubChem (CID 6599016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).