2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H23N3O3 — CID 17395861

IUPAC2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23N3O3/c25-20-15-5-1-2-6-16(15)21(26)24(20)13-23-11-9-14(10-12-23)19-22-17-7-3-4-8-18(17)27-19/h1-4,7-8,14-16H,5-6,9-13H2
InChIKeyPNSBEHCBAMMZHK-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.92
Rot. Bonds3

About 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17395861) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17395861
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23N3O3/c25-20-15-5-1-2-6-16(15)21(26)24(20)13-23-11-9-14(10-12-23)19-22-17-7-3-4-8-18(17)27-19/h1-4,7-8,14-16H,5-6,9-13H2
InChIKeyPNSBEHCBAMMZHK-UHFFFAOYSA-N
XLogP2.92
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47060523
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9205096
1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione
CID 55626989
2-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 17462415
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 51284264
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
CID 20983588
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-benzylpiperidin-4-yl)propanamide
CID 55525539
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 55354119
10-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 55502854
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(benzylcarbamoyl)acetamide
CID 55354015

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17395861) is 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CN1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PNSBEHCBAMMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20-15-5-1-2-6-16(15)21(26)24(20)13-23-11-9-14(10-12-23)19-22-17-7-3-4-8-18(17)27-19/h1-4,7-8,14-16H,5-6,9-13H2.
What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 365.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17395861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).