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

C21H23N3O3 — CID 47060523

IUPAC2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H23N3O3/c25-20-15-7-1-2-8-16(15)21(26)24(20)13-23-11-5-6-14(12-23)19-22-17-9-3-4-10-18(17)27-19/h1-4,9-10,14-16H,5-8,11-13H2
InChIKeyMPFCVZOHGLZQHT-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.92
Rot. Bonds3

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

2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 47060523) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID47060523
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H23N3O3/c25-20-15-7-1-2-8-16(15)21(26)24(20)13-23-11-5-6-14(12-23)19-22-17-9-3-4-10-18(17)27-19/h1-4,9-10,14-16H,5-8,11-13H2
InChIKeyMPFCVZOHGLZQHT-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-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17395861
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 47028629
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136895970
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
4-[2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]acetyl]piperazin-2-one
CID 37079341
(3R)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080644
(3S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080640
2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 31986183
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87016586

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 47060523) is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CN1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MPFCVZOHGLZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20-15-7-1-2-8-16(15)21(26)24(20)13-23-11-5-6-14(12-23)19-22-17-9-3-4-10-18(17)27-19/h1-4,9-10,14-16H,5-8,11-13H2.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[3-(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-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 47060523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).