3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide

C22H29N3O3 — CID 46461564

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H29N3O3/c26-20(11-14-25-21(27)18-5-1-2-6-19(18)22(25)28)23-15-16-7-9-17(10-8-16)24-12-3-4-13-24/h7-10,18-19H,1-6,11-15H2,(H,23,26)
InChIKeyFIMKQPMIJIYSDB-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.47
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide (PubChem CID 46461564) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
PubChem CID46461564
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H29N3O3/c26-20(11-14-25-21(27)18-5-1-2-6-19(18)22(25)28)23-15-16-7-9-17(10-8-16)24-12-3-4-13-24/h7-10,18-19H,1-6,11-15H2,(H,23,26)
InChIKeyFIMKQPMIJIYSDB-UHFFFAOYSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 51095858
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46456841
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8810719
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31642687
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46474802
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483290
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide (CID 46461564) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide?
The InChIKey is FIMKQPMIJIYSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20(11-14-25-21(27)18-5-1-2-6-19(18)22(25)28)23-15-16-7-9-17(10-8-16)24-12-3-4-13-24/h7-10,18-19H,1-6,11-15H2,(H,23,26).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide has a molecular weight of 383.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 46461564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).