(E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one

C114H144N12O8 — CID 159181799

IUPAC(E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one
SMILESC/C(=C\[C@@H](C)C(=O)c1nccc(-c2cccnc2)n1)C(C)C.C/C(=C\[C@H](C)C(=O)c1nccc(-c2cccnc2)n1)C(C)C.CC(C)/C=C/[C@@H](C)C(=O)c1ccccn1.CC(C)/C=C/[C@@H](C)C(=O)c1cccnc1.CC(C)/C=C/[C@@H](C)C(=O)c1ccncc1.CC(C)/C=C/[C@H](C)C(=O)c1ccccn1.CC(C)/C=C/[C@H](C)C(=O)c1cccnc1.CC(C)/C=C/[C@H](C)C(=O)c1ccncc1
InChIInChI=1S/2C18H21N3O.6C13H17NO/c2*1-12(2)13(3)10-14(4)17(22)18-20-9-7-16(21-18)15-6-5-8-19-11-15;2*1-10(2)4-5-11(3)13(15)12-6-8-14-9-7-12;2*1-10(2)6-7-11(3)13(15)12-5-4-8-14-9-12;2*1-10(2)7-8-11(3)13(15)12-6-4-5-9-14-12/h2*5-12,14H,1-4H3;6*4-11H,1-3H3/b2*13-10+;2*5-4+;2*7-6+;2*8-7+/t2*14-;6*11-/m10101010/s1
InChIKeyKMZKCKMDNFWIFR-WWKFCJFESA-N
MW1810.48 g/mol
LogP26.59
Rot. Bonds34

About (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one

(E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one (PubChem CID 159181799) has the molecular formula C114H144N12O8 and a molecular weight of 1810.48 g/mol. Its IUPAC name is (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one.

Molecular Properties

Compound Name(E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one
PubChem CID159181799
Molecular FormulaC114H144N12O8
Molecular Weight1810.48 g/mol
Exact Mass1809.12
IUPAC Name(E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one
SMILESC/C(=C\[C@@H](C)C(=O)c1nccc(-c2cccnc2)n1)C(C)C.C/C(=C\[C@H](C)C(=O)c1nccc(-c2cccnc2)n1)C(C)C.CC(C)/C=C/[C@@H](C)C(=O)c1ccccn1.CC(C)/C=C/[C@@H](C)C(=O)c1cccnc1.CC(C)/C=C/[C@@H](C)C(=O)c1ccncc1.CC(C)/C=C/[C@H](C)C(=O)c1ccccn1.CC(C)/C=C/[C@H](C)C(=O)c1cccnc1.CC(C)/C=C/[C@H](C)C(=O)c1ccncc1
InChIInChI=1S/2C18H21N3O.6C13H17NO/c2*1-12(2)13(3)10-14(4)17(22)18-20-9-7-16(21-18)15-6-5-8-19-11-15;2*1-10(2)4-5-11(3)13(15)12-6-8-14-9-7-12;2*1-10(2)6-7-11(3)13(15)12-5-4-8-14-9-12;2*1-10(2)7-8-11(3)13(15)12-6-4-5-9-14-12/h2*5-12,14H,1-4H3;6*4-11H,1-3H3/b2*13-10+;2*5-4+;2*7-6+;2*8-7+/t2*14-;6*11-/m10101010/s1
InChIKeyKMZKCKMDNFWIFR-WWKFCJFESA-N
XLogP26.59
TPSA291.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.48
LogP ≤ 526.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one?
The IUPAC name of (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one (CID 159181799) is (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one.
What is the SMILES notation for (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one?
The canonical SMILES for (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one is C/C(=C\[C@@H](C)C(=O)c1nccc(-c2cccnc2)n1)C(C)C.C/C(=C\[C@H](C)C(=O)c1nccc(-c2cccnc2)n1)C(C)C.CC(C)/C=C/[C@@H](C)C(=O)c1ccccn1.CC(C)/C=C/[C@@H](C)C(=O)c1cccnc1.CC(C)/C=C/[C@@H](C)C(=O)c1ccncc1.CC(C)/C=C/[C@H](C)C(=O)c1ccccn1.CC(C)/C=C/[C@H](C)C(=O)c1cccnc1.CC(C)/C=C/[C@H](C)C(=O)c1ccncc1.
What is the InChIKey of (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one?
The InChIKey is KMZKCKMDNFWIFR-WWKFCJFESA-N. The full InChI is InChI=1S/2C18H21N3O.6C13H17NO/c2*1-12(2)13(3)10-14(4)17(22)18-20-9-7-16(21-18)15-6-5-8-19-11-15;2*1-10(2)4-5-11(3)13(15)12-6-8-14-9-7-12;2*1-10(2)6-7-11(3)13(15)12-5-4-8-14-9-12;2*1-10(2)7-8-11(3)13(15)12-6-4-5-9-14-12/h2*5-12,14H,1-4H3;6*4-11H,1-3H3/b2*13-10+;2*5-4+;2*7-6+;2*8-7+/t2*14-;6*11-/m10101010/s1.
What are the key properties of (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one?
(E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one has a molecular weight of 1810.48 g/mol, XLogP of 26.59, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-2-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-3-ylhex-3-en-1-one;(E,2R)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,5-dimethyl-1-pyridin-4-ylhex-3-en-1-one;(E,2S)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one;(E,2R)-2,4,5-trimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)hex-3-en-1-one is sourced from PubChem (CID 159181799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).