(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

C22H25N3O4 — CID 124838379

IUPAC(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(C(=O)N2CCCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H25N3O4/c1-14(25-21(28)17-6-2-3-7-18(17)22(25)29)19(26)23-16-10-8-15(9-11-16)20(27)24-12-4-5-13-24/h2-3,8-11,14,17-18H,4-7,12-13H2,1H3,(H,23,26)/t14-,17-,18-/m1/s1
InChIKeyCNQGTVVYRPWXDJ-ZTFGCOKTSA-N
MW395.46 g/mol
LogP2.20
Rot. Bonds4

About (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 124838379) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID124838379
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(C(=O)N2CCCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H25N3O4/c1-14(25-21(28)17-6-2-3-7-18(17)22(25)29)19(26)23-16-10-8-15(9-11-16)20(27)24-12-4-5-13-24/h2-3,8-11,14,17-18H,4-7,12-13H2,1H3,(H,23,26)/t14-,17-,18-/m1/s1
InChIKeyCNQGTVVYRPWXDJ-ZTFGCOKTSA-N
XLogP2.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 129419276
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 107903159
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 61259063
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11908741
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 6599964
N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide
CID 7812731
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 87040065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 124838379) is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide is C[C@H](C(=O)Nc1ccc(C(=O)N2CCCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is CNQGTVVYRPWXDJ-ZTFGCOKTSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(25-21(28)17-6-2-3-7-18(17)22(25)29)19(26)23-16-10-8-15(9-11-16)20(27)24-12-4-5-13-24/h2-3,8-11,14,17-18H,4-7,12-13H2,1H3,(H,23,26)/t14-,17-,18-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 395.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 124838379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).