[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane

C21H37NO2 — CID 163401863

IUPAC[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane
SMILESC=CC1=C(C=C)CN(C(=O)[C@H]2CC[C@H](C)CO2)CC1.CC.CCC
InChIInChI=1S/C16H23NO2.C3H8.C2H6/c1-4-13-8-9-17(10-14(13)5-2)16(18)15-7-6-12(3)11-19-15;1-3-2;1-2/h4-5,12,15H,1-2,6-11H2,3H3;3H2,1-2H3;1-2H3/t12-,15+;;/m0../s1
InChIKeyUSCKFVYZGDRLPW-XQFYMRMDSA-N
MW335.53 g/mol
LogP5.14
Rot. Bonds3

About [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane

[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane (PubChem CID 163401863) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane.

Molecular Properties

Compound Name[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane
PubChem CID163401863
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane
SMILESC=CC1=C(C=C)CN(C(=O)[C@H]2CC[C@H](C)CO2)CC1.CC.CCC
InChIInChI=1S/C16H23NO2.C3H8.C2H6/c1-4-13-8-9-17(10-14(13)5-2)16(18)15-7-6-12(3)11-19-15;1-3-2;1-2/h4-5,12,15H,1-2,6-11H2,3H3;3H2,1-2H3;1-2H3/t12-,15+;;/m0../s1
InChIKeyUSCKFVYZGDRLPW-XQFYMRMDSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane?
The IUPAC name of [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane (CID 163401863) is [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane.
What is the SMILES notation for [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane?
The canonical SMILES for [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane is C=CC1=C(C=C)CN(C(=O)[C@H]2CC[C@H](C)CO2)CC1.CC.CCC.
What is the InChIKey of [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane?
The InChIKey is USCKFVYZGDRLPW-XQFYMRMDSA-N. The full InChI is InChI=1S/C16H23NO2.C3H8.C2H6/c1-4-13-8-9-17(10-14(13)5-2)16(18)15-7-6-12(3)11-19-15;1-3-2;1-2/h4-5,12,15H,1-2,6-11H2,3H3;3H2,1-2H3;1-2H3/t12-,15+;;/m0../s1.
What are the key properties of [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane?
[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane has a molecular weight of 335.53 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5S)-5-methyloxan-2-yl]methanone;ethane;propane is sourced from PubChem (CID 163401863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).