(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid

C17H25N3O2 — CID 97199968

IUPAC(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid
SMILESCC(C)(C)/C=C/[C@@H](C(=O)O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H25N3O2/c1-17(2,3)7-4-15(16(21)22)20-12-10-19(11-13-20)14-5-8-18-9-6-14/h4-9,15H,10-13H2,1-3H3,(H,21,22)/b7-4+/t15-/m0/s1
InChIKeyOGALTEPNCHVVDX-SZTZYQKNSA-N
MW303.41 g/mol
LogP2.26
Rot. Bonds4

About (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid

(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid (PubChem CID 97199968) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid
PubChem CID97199968
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid
SMILESCC(C)(C)/C=C/[C@@H](C(=O)O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H25N3O2/c1-17(2,3)7-4-15(16(21)22)20-12-10-19(11-13-20)14-5-8-18-9-6-14/h4-9,15H,10-13H2,1-3H3,(H,21,22)/b7-4+/t15-/m0/s1
InChIKeyOGALTEPNCHVVDX-SZTZYQKNSA-N
XLogP2.26
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 97191653
1-pentan-3-yl-4-pyridin-4-ylpiperazine
CID 20735179
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
(2S)-2-(6-piperidin-1-yl-3-pyridinyl)-2-(4-pyridin-4-ylpiperazin-1-yl)acetic acid
CID 97203633
2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
CID 70110345
5-tert-butyl-2-[1-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,3-oxazole
CID 71918132
2-hydroxy-2-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 110879969
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 18918591
4-pyrrolidin-1-ylpyridine
CID 158456628
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
CID 70081912

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid?
The IUPAC name of (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid (CID 97199968) is (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid.
What is the SMILES notation for (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid?
The canonical SMILES for (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid is CC(C)(C)/C=C/[C@@H](C(=O)O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid?
The InChIKey is OGALTEPNCHVVDX-SZTZYQKNSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)7-4-15(16(21)22)20-12-10-19(11-13-20)14-5-8-18-9-6-14/h4-9,15H,10-13H2,1-3H3,(H,21,22)/b7-4+/t15-/m0/s1.
What are the key properties of (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid?
(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid has a molecular weight of 303.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid is sourced from PubChem (CID 97199968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).