2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one

C17H23NO — CID 167034342

IUPAC2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one
SMILESCC(C)c1cccc2c1CC(=O)N(C1CCCC1)C2
InChIInChI=1S/C17H23NO/c1-12(2)15-9-5-6-13-11-18(14-7-3-4-8-14)17(19)10-16(13)15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3
InChIKeyYURIYYDSCXSKMY-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.64
Rot. Bonds2

About 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one

2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one (PubChem CID 167034342) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one
PubChem CID167034342
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one
SMILESCC(C)c1cccc2c1CC(=O)N(C1CCCC1)C2
InChIInChI=1S/C17H23NO/c1-12(2)15-9-5-6-13-11-18(14-7-3-4-8-14)17(19)10-16(13)15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3
InChIKeyYURIYYDSCXSKMY-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one (CID 167034342) is 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one is CC(C)c1cccc2c1CC(=O)N(C1CCCC1)C2.
What is the InChIKey of 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one?
The InChIKey is YURIYYDSCXSKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-12(2)15-9-5-6-13-11-18(14-7-3-4-8-14)17(19)10-16(13)15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one?
2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one has a molecular weight of 257.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-propan-2-yl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 167034342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).