2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C16H21NO — CID 140969179

IUPAC2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESO=C1C2=CC=CCC2CCC1CN1CC=CCC1
InChIInChI=1S/C16H21NO/c18-16-14(12-17-10-4-1-5-11-17)9-8-13-6-2-3-7-15(13)16/h1-4,7,13-14H,5-6,8-12H2
InChIKeyGRVIVQACJXOUFV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.73
Rot. Bonds2

About 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 140969179) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID140969179
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESO=C1C2=CC=CCC2CCC1CN1CC=CCC1
InChIInChI=1S/C16H21NO/c18-16-14(12-17-10-4-1-5-11-17)9-8-13-6-2-3-7-15(13)16/h1-4,7,13-14H,5-6,8-12H2
InChIKeyGRVIVQACJXOUFV-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 141007472
1-[2-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethyl]-2,3,3a,4-tetrahydro-1H-indene;dihydrochloride
CID 172863415
2-(2-methylpropylamino)oxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 87179284
2-fluoro-2,3,3a,4-tetrahydroinden-1-one
CID 151740601
4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one
CID 23442946
3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
CID 156773047
5-cyclopropyl-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-1,2-oxazole
CID 171999260
1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]pyrrolidine-2,4-dione
CID 130909085
2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one
CID 170944222
2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane
CID 114410507
3-methyl-7,7a-dihydro-1H-indene
CID 90996575
3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one
CID 172713565

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 140969179) is 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is O=C1C2=CC=CCC2CCC1CN1CC=CCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is GRVIVQACJXOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c18-16-14(12-17-10-4-1-5-11-17)9-8-13-6-2-3-7-15(13)16/h1-4,7,13-14H,5-6,8-12H2.
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 243.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 140969179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).