3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

C25H27ClN2O3 — CID 139492684

IUPAC3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(Cl)cn3)cc1C)C(=O)C2
InChIInChI=1S/C25H27ClN2O3/c1-15-10-18(20-5-4-19(26)14-27-20)11-16(2)23(15)24-21(30)12-25(13-22(24)31)6-8-28(9-7-25)17(3)29/h4-5,10-11,14,24H,6-9,12-13H2,1-3H3
InChIKeyCBPISTSWGWDTII-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.66
Rot. Bonds2

About 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492684) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492684
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(Cl)cn3)cc1C)C(=O)C2
InChIInChI=1S/C25H27ClN2O3/c1-15-10-18(20-5-4-19(26)14-27-20)11-16(2)23(15)24-21(30)12-25(13-22(24)31)6-8-28(9-7-25)17(3)29/h4-5,10-11,14,24H,6-9,12-13H2,1-3H3
InChIKeyCBPISTSWGWDTII-UHFFFAOYSA-N
XLogP4.66
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 139492684) is 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is CC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(Cl)cn3)cc1C)C(=O)C2.
What is the InChIKey of 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is CBPISTSWGWDTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-15-10-18(20-5-4-19(26)14-27-20)11-16(2)23(15)24-21(30)12-25(13-22(24)31)6-8-28(9-7-25)17(3)29/h4-5,10-11,14,24H,6-9,12-13H2,1-3H3.
What are the key properties of 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 438.96 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).