(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

C16H22N2O2 — CID 80634012

IUPAC(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCC(C)(C)CC1
InChIInChI=1S/C16H22N2O2/c1-12-10-13(4-5-14(19)20)11-17-15(12)18-8-6-16(2,3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/b5-4+
InChIKeyJYVHOKHORDTUKS-SNAWJCMRSA-N
MW274.36 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80634012) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80634012
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCC(C)(C)CC1
InChIInChI=1S/C16H22N2O2/c1-12-10-13(4-5-14(19)20)11-17-15(12)18-8-6-16(2,3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/b5-4+
InChIKeyJYVHOKHORDTUKS-SNAWJCMRSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633393
(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80636464
(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633319
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638023
(E)-3-[6-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 114411467
(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638020
(E)-3-[6-(2-carbamoylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636784
(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 83218927
(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638044
1-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80635442
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
3-[5-(4,4-dimethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76981083

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80634012) is (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1N1CCC(C)(C)CC1.
What is the InChIKey of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JYVHOKHORDTUKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-10-13(4-5-14(19)20)11-17-15(12)18-8-6-16(2,3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80634012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).