3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C24H31N3O3 — CID 31642687

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H31N3O3/c28-22(12-15-27-23(29)20-6-2-3-7-21(20)24(27)30)25-16-18-8-10-19(11-9-18)17-26-13-4-1-5-14-26/h2-3,8-11,20-21H,1,4-7,12-17H2,(H,25,28)/t20-,21+
InChIKeyBNWJBASTAYXIPW-OYRHEFFESA-N
MW409.53 g/mol
LogP2.63
Rot. Bonds7

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 31642687) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID31642687
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H31N3O3/c28-22(12-15-27-23(29)20-6-2-3-7-21(20)24(27)30)25-16-18-8-10-19(11-9-18)17-26-13-4-1-5-14-26/h2-3,8-11,20-21H,1,4-7,12-17H2,(H,25,28)/t20-,21+
InChIKeyBNWJBASTAYXIPW-OYRHEFFESA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.63
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'}

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 97012048
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 43907955
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide
CID 92845510
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645365
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 31592558
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 31642687) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is BNWJBASTAYXIPW-OYRHEFFESA-N. The full InChI is InChI=1S/C24H31N3O3/c28-22(12-15-27-23(29)20-6-2-3-7-21(20)24(27)30)25-16-18-8-10-19(11-9-18)17-26-13-4-1-5-14-26/h2-3,8-11,20-21H,1,4-7,12-17H2,(H,25,28)/t20-,21+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 31642687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).