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

C15H21N3O2 — CID 80633319

IUPAC(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCCN(C)CC1
InChIInChI=1S/C15H21N3O2/c1-12-10-13(4-5-14(19)20)11-16-15(12)18-7-3-6-17(2)8-9-18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)/b5-4+
InChIKeyVLNKQKYQDQGDNK-SNAWJCMRSA-N
MW275.35 g/mol
LogP1.63
Rot. Bonds3

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

(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633319) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80633319
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCCN(C)CC1
InChIInChI=1S/C15H21N3O2/c1-12-10-13(4-5-14(19)20)11-16-15(12)18-7-3-6-17(2)8-9-18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)/b5-4+
InChIKeyVLNKQKYQDQGDNK-SNAWJCMRSA-N
XLogP1.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80636464
(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80634012
(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633393
(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638020
(E)-3-[6-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 114411467
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638023
5-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-3-amine
CID 62477029
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-3-[6-(2-carbamoylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636784
5-methyl-6-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 66935695
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66967159
(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 83218927

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80633319) is (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1N1CCCN(C)CC1.
What is the InChIKey of (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is VLNKQKYQDQGDNK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-12-10-13(4-5-14(19)20)11-16-15(12)18-7-3-6-17(2)8-9-18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).