1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine

C24H33NO — CID 123687783

IUPAC1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine
SMILESCCC(=C=C=C(C)C=C1CCN(C2CCC2)CC1)C1=C(C)OCC=C1C
InChIInChI=1S/C24H33NO/c1-5-22(24-19(3)13-16-26-20(24)4)10-9-18(2)17-21-11-14-25(15-12-21)23-7-6-8-23/h13,17,23H,5-8,11-12,14-16H2,1-4H3/b22-18-
InChIKeyGAXWMPXWCFUSRX-PYCFMQQDSA-N
MW351.53 g/mol
LogP5.85
Rot. Bonds4

About 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine

1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine (PubChem CID 123687783) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine.

Molecular Properties

Compound Name1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine
PubChem CID123687783
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine
SMILESCCC(=C=C=C(C)C=C1CCN(C2CCC2)CC1)C1=C(C)OCC=C1C
InChIInChI=1S/C24H33NO/c1-5-22(24-19(3)13-16-26-20(24)4)10-9-18(2)17-21-11-14-25(15-12-21)23-7-6-8-23/h13,17,23H,5-8,11-12,14-16H2,1-4H3/b22-18-
InChIKeyGAXWMPXWCFUSRX-PYCFMQQDSA-N
XLogP5.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine?
The IUPAC name of 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine (CID 123687783) is 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine.
What is the SMILES notation for 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine?
The canonical SMILES for 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine is CCC(=C=C=C(C)C=C1CCN(C2CCC2)CC1)C1=C(C)OCC=C1C.
What is the InChIKey of 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine?
The InChIKey is GAXWMPXWCFUSRX-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H33NO/c1-5-22(24-19(3)13-16-26-20(24)4)10-9-18(2)17-21-11-14-25(15-12-21)23-7-6-8-23/h13,17,23H,5-8,11-12,14-16H2,1-4H3/b22-18-.
What are the key properties of 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine?
1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine has a molecular weight of 351.53 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[5-(4,6-dimethyl-2H-pyran-5-yl)-2-methylhepta-2,3,4-trienylidene]piperidine is sourced from PubChem (CID 123687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).