3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide

C23H29N3O6S — CID 4854248

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H29N3O6S/c1-32-19-10-9-16(15-20(19)33(30,31)25-12-5-2-6-13-25)24-21(27)11-14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,9-10,15,17-18H,2,5-8,11-14H2,1H3,(H,24,27)
InChIKeyVJBIIQHGVXKVRU-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.15
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 4854248) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID4854248
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H29N3O6S/c1-32-19-10-9-16(15-20(19)33(30,31)25-12-5-2-6-13-25)24-21(27)11-14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,9-10,15,17-18H,2,5-8,11-14H2,1H3,(H,24,27)
InChIKeyVJBIIQHGVXKVRU-UHFFFAOYSA-N
XLogP2.15
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide (CID 4854248) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide is COc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is VJBIIQHGVXKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-32-19-10-9-16(15-20(19)33(30,31)25-12-5-2-6-13-25)24-21(27)11-14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,9-10,15,17-18H,2,5-8,11-14H2,1H3,(H,24,27).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 475.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 4854248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).