4-pentyl-2,4-dihydro-1H-isoquinolin-3-one

C14H19NO — CID 67082403

IUPAC4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCCCCC1C(=O)NCc2ccccc21
InChIInChI=1S/C14H19NO/c1-2-3-4-9-13-12-8-6-5-7-11(12)10-15-14(13)16/h5-8,13H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyKRWAHWVCAJRZKU-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.98
Rot. Bonds4

About 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one

4-pentyl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 67082403) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID67082403
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCCCCC1C(=O)NCc2ccccc21
InChIInChI=1S/C14H19NO/c1-2-3-4-9-13-12-8-6-5-7-11(12)10-15-14(13)16/h5-8,13H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyKRWAHWVCAJRZKU-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 106986515
7-fluoro-3-octyl-1,3-dihydroindol-2-one
CID 106820157
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CID 22568532
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
(3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one
CID 67470963
(2R)-2-pentyl-2,3-dihydro-1H-quinolin-4-one
CID 53304941
5-pentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 58420594
5-fluoro-3-nonyl-1,3-dihydroindol-2-one
CID 106987039
5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 21292499
methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
CID 124708708

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one (CID 67082403) is 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one is CCCCCC1C(=O)NCc2ccccc21.
What is the InChIKey of 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is KRWAHWVCAJRZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-3-4-9-13-12-8-6-5-7-11(12)10-15-14(13)16/h5-8,13H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one?
4-pentyl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 217.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 67082403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).