3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione

C23H34N2O3 — CID 11069110

IUPAC3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1cccnc1
InChIInChI=1S/C23H34N2O3/c1-4-23(2,3)21(27)22(28)25-16-9-8-13-19(25)20(26)14-7-5-6-11-18-12-10-15-24-17-18/h10,12,15,17,19H,4-9,11,13-14,16H2,1-3H3/t19-/m0/s1
InChIKeyQJOAYOHFDVJNOX-IBGZPJMESA-N
MW386.54 g/mol
LogP4.14
Rot. Bonds10

About 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione (PubChem CID 11069110) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione
PubChem CID11069110
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1cccnc1
InChIInChI=1S/C23H34N2O3/c1-4-23(2,3)21(27)22(28)25-16-9-8-13-19(25)20(26)14-7-5-6-11-18-12-10-15-24-17-18/h10,12,15,17,19H,4-9,11,13-14,16H2,1-3H3/t19-/m0/s1
InChIKeyQJOAYOHFDVJNOX-IBGZPJMESA-N
XLogP4.14
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione (CID 11069110) is 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1cccnc1.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione?
The InChIKey is QJOAYOHFDVJNOX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N2O3/c1-4-23(2,3)21(27)22(28)25-16-9-8-13-19(25)20(26)14-7-5-6-11-18-12-10-15-24-17-18/h10,12,15,17,19H,4-9,11,13-14,16H2,1-3H3/t19-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione has a molecular weight of 386.54 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-(6-pyridin-3-ylhexanoyl)piperidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 11069110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).