(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile

C18H22N2O2 — CID 155227146

IUPAC(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile
SMILESCCCc1cccnc1[C@@]1(OC)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C18H22N2O2/c1-5-7-13-8-6-9-20-15(13)18(22-4)10-14(11-19)16(21)17(2,3)12-18/h6,8-10H,5,7,12H2,1-4H3/t18-/m1/s1
InChIKeyFOLHYWCHSAGABX-GOSISDBHSA-N
MW298.39 g/mol
LogP3.32
Rot. Bonds4

About (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile

(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile (PubChem CID 155227146) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile
PubChem CID155227146
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile
SMILESCCCc1cccnc1[C@@]1(OC)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C18H22N2O2/c1-5-7-13-8-6-9-20-15(13)18(22-4)10-14(11-19)16(21)17(2,3)12-18/h6,8-10H,5,7,12H2,1-4H3/t18-/m1/s1
InChIKeyFOLHYWCHSAGABX-GOSISDBHSA-N
XLogP3.32
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile?
The IUPAC name of (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile (CID 155227146) is (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile.
What is the SMILES notation for (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile?
The canonical SMILES for (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile is CCCc1cccnc1[C@@]1(OC)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile?
The InChIKey is FOLHYWCHSAGABX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-5-7-13-8-6-9-20-15(13)18(22-4)10-14(11-19)16(21)17(2,3)12-18/h6,8-10H,5,7,12H2,1-4H3/t18-/m1/s1.
What are the key properties of (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile?
(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 155227146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).