2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H28N2O3 — CID 2915578

IUPAC2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1)N1CCCCC1
InChIInChI=1S/C20H28N2O3/c23-18(21-12-4-1-5-13-21)14-8-10-15(11-9-14)22-19(24)16-6-2-3-7-17(16)20(22)25/h2-3,14-17H,1,4-13H2
InChIKeyKFXPJPSLWPMFSD-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.51
Rot. Bonds2

About 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2915578) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2915578
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1)N1CCCCC1
InChIInChI=1S/C20H28N2O3/c23-18(21-12-4-1-5-13-21)14-8-10-15(11-9-14)22-19(24)16-6-2-3-7-17(16)20(22)25/h2-3,14-17H,1,4-13H2
InChIKeyKFXPJPSLWPMFSD-UHFFFAOYSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2915578) is 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KFXPJPSLWPMFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-18(21-12-4-1-5-13-21)14-8-10-15(11-9-14)22-19(24)16-6-2-3-7-17(16)20(22)25/h2-3,14-17H,1,4-13H2.
What are the key properties of 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 344.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidine-1-carbonyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2915578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).