2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H24N2O3 — CID 4612996

IUPAC2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)C3CCCCC3C2=O)cc1)N1CCCCC1
InChIInChI=1S/C20H24N2O3/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/h8-11,16-17H,1-7,12-13H2
InChIKeyHTHWIJDCOAXICQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.99
Rot. Bonds2

About 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4612996) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4612996
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)C3CCCCC3C2=O)cc1)N1CCCCC1
InChIInChI=1S/C20H24N2O3/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/h8-11,16-17H,1-7,12-13H2
InChIKeyHTHWIJDCOAXICQ-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
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 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4612996) is 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(c1ccc(N2C(=O)C3CCCCC3C2=O)cc1)N1CCCCC1.
What is the InChIKey of 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HTHWIJDCOAXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/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/h8-11,16-17H,1-7,12-13H2.
What are the key properties of 2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 2.99, 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)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4612996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).