2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one

C17H23NO — CID 155209766

IUPAC2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one
SMILESCCC(CC)n1cc(C(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H23NO/c1-5-13(6-2)18-11-16(12(3)4)14-9-7-8-10-15(14)17(18)19/h7-13H,5-6H2,1-4H3
InChIKeyBLNAGZNTGCZZAJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.49
Rot. Bonds4

About 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one

2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209766) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one
PubChem CID155209766
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one
SMILESCCC(CC)n1cc(C(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H23NO/c1-5-13(6-2)18-11-16(12(3)4)14-9-7-8-10-15(14)17(18)19/h7-13H,5-6H2,1-4H3
InChIKeyBLNAGZNTGCZZAJ-UHFFFAOYSA-N
XLogP4.49
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one (CID 155209766) is 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one is CCC(CC)n1cc(C(C)C)c2ccccc2c1=O.
What is the InChIKey of 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one?
The InChIKey is BLNAGZNTGCZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-5-13(6-2)18-11-16(12(3)4)14-9-7-8-10-15(14)17(18)19/h7-13H,5-6H2,1-4H3.
What are the key properties of 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one?
2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one has a molecular weight of 257.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).