3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide

C17H23ClN2O3 — CID 3238479

IUPAC3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide
SMILESO=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NC1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c18-11-6-7-13-14(10-11)17(23)20(16(13)22)9-8-15(21)19-12-4-2-1-3-5-12/h6,12-14H,1-5,7-10H2,(H,19,21)
InChIKeyYJQHVNSDJBEGAQ-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.34
Rot. Bonds4

About 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide

3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide (PubChem CID 3238479) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide
PubChem CID3238479
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide
SMILESO=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NC1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c18-11-6-7-13-14(10-11)17(23)20(16(13)22)9-8-15(21)19-12-4-2-1-3-5-12/h6,12-14H,1-5,7-10H2,(H,19,21)
InChIKeyYJQHVNSDJBEGAQ-UHFFFAOYSA-N
XLogP2.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide?
The IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide (CID 3238479) is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide.
What is the SMILES notation for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide?
The canonical SMILES for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide is O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NC1CCCCC1.
What is the InChIKey of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide?
The InChIKey is YJQHVNSDJBEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c18-11-6-7-13-14(10-11)17(23)20(16(13)22)9-8-15(21)19-12-4-2-1-3-5-12/h6,12-14H,1-5,7-10H2,(H,19,21).
What are the key properties of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide?
3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide has a molecular weight of 338.84 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-cyclohexylpropanamide is sourced from PubChem (CID 3238479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).