buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline

C20H24N2 — CID 155698227

IUPACbuta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESC=CC=C.CN1CCc2cc(Cc3cccnc3)ccc2C1
InChIInChI=1S/C16H18N2.C4H6/c1-18-8-6-15-10-13(4-5-16(15)12-18)9-14-3-2-7-17-11-14;1-3-4-2/h2-5,7,10-11H,6,8-9,12H2,1H3;3-4H,1-2H2
InChIKeyBGBMDEJHPWFIBF-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.02
Rot. Bonds3

About buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline

buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 155698227) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namebuta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID155698227
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Namebuta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESC=CC=C.CN1CCc2cc(Cc3cccnc3)ccc2C1
InChIInChI=1S/C16H18N2.C4H6/c1-18-8-6-15-10-13(4-5-16(15)12-18)9-14-3-2-7-17-11-14;1-3-4-2/h2-5,7,10-11H,6,8-9,12H2,1H3;3-4H,1-2H2
InChIKeyBGBMDEJHPWFIBF-UHFFFAOYSA-N
XLogP4.02
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylphosphane
CID 155201597
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanol
CID 105445307
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
1-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]hydrazine
CID 170078388
2-methyl-7-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 134480347
CID 175739173
CID 175739173
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 62066674
1-methyl-6-(pyridin-3-ylmethoxy)-2,3-dihydroindole
CID 118567165
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 155698227) is buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline is C=CC=C.CN1CCc2cc(Cc3cccnc3)ccc2C1.
What is the InChIKey of buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BGBMDEJHPWFIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2.C4H6/c1-18-8-6-15-10-13(4-5-16(15)12-18)9-14-3-2-7-17-11-14;1-3-4-2/h2-5,7,10-11H,6,8-9,12H2,1H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 292.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155698227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).