5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione

C27H35NO4 — CID 155591938

IUPAC5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCN(C(=O)C(C)(C)C)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C27H35NO4/c1-7-8-18-13-17(2)24(23(14-18)32-6)25-21(29)15-20(16-22(25)30)19-9-11-28(12-10-19)26(31)27(3,4)5/h13-14,19-20,25H,9-12,15-16H2,1-6H3
InChIKeyATDDAIQKEMALAX-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.29
Rot. Bonds3

About 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione

5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (PubChem CID 155591938) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
PubChem CID155591938
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCN(C(=O)C(C)(C)C)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C27H35NO4/c1-7-8-18-13-17(2)24(23(14-18)32-6)25-21(29)15-20(16-22(25)30)19-9-11-28(12-10-19)26(31)27(3,4)5/h13-14,19-20,25H,9-12,15-16H2,1-6H3
InChIKeyATDDAIQKEMALAX-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (CID 155591938) is 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is CC#Cc1cc(C)c(C2C(=O)CC(C3CCN(C(=O)C(C)(C)C)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The InChIKey is ATDDAIQKEMALAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-7-8-18-13-17(2)24(23(14-18)32-6)25-21(29)15-20(16-22(25)30)19-9-11-28(12-10-19)26(31)27(3,4)5/h13-14,19-20,25H,9-12,15-16H2,1-6H3.
What are the key properties of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione has a molecular weight of 437.58 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 155591938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).