3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

C22H28N2 — CID 142333641

IUPAC3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
SMILESC=C(C)C(=C)C1=CC(c2cncc(CN3CCCC3)c2)CC=C1C
InChIInChI=1S/C22H28N2/c1-16(2)18(4)22-12-20(8-7-17(22)3)21-11-19(13-23-14-21)15-24-9-5-6-10-24/h7,11-14,20H,1,4-6,8-10,15H2,2-3H3
InChIKeyVCTDVGSDTXCLMO-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.17
Rot. Bonds5

About 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine (PubChem CID 142333641) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine.

Molecular Properties

Compound Name3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
PubChem CID142333641
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
SMILESC=C(C)C(=C)C1=CC(c2cncc(CN3CCCC3)c2)CC=C1C
InChIInChI=1S/C22H28N2/c1-16(2)18(4)22-12-20(8-7-17(22)3)21-11-19(13-23-14-21)15-24-9-5-6-10-24/h7,11-14,20H,1,4-6,8-10,15H2,2-3H3
InChIKeyVCTDVGSDTXCLMO-UHFFFAOYSA-N
XLogP5.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
CID 142333640
N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline
CID 144928891
3-ethyl-5-(pyrrolidin-1-ylmethyl)pyridine
CID 89167952
3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 118549028
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
3-[(3-methoxyazetidin-1-yl)methyl]-5-prop-1-en-2-ylpyridine
CID 123637445
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376
3-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluoropyridine
CID 70894132
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-chloro-5-(piperidin-1-ylmethyl)-2-propan-2-ylpyridine
CID 170589062
ethane;1-methyl-4-[(5-methyl-3-pyridinyl)methyl]piperazine
CID 143962339
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The IUPAC name of 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine (CID 142333641) is 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine.
What is the SMILES notation for 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The canonical SMILES for 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine is C=C(C)C(=C)C1=CC(c2cncc(CN3CCCC3)c2)CC=C1C.
What is the InChIKey of 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The InChIKey is VCTDVGSDTXCLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-16(2)18(4)22-12-20(8-7-17(22)3)21-11-19(13-23-14-21)15-24-9-5-6-10-24/h7,11-14,20H,1,4-6,8-10,15H2,2-3H3.
What are the key properties of 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine has a molecular weight of 320.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine is sourced from PubChem (CID 142333641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).