N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide

C19H26N2O3 — CID 142430551

IUPACN-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide
SMILESCC(CCO)Oc1ccc2c(NC(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C19H26N2O3/c1-13(8-10-22)24-15-5-6-16-14(11-15)7-9-20-18(16)21-17(23)12-19(2,3)4/h5-7,9,11,13,22H,8,10,12H2,1-4H3,(H,20,21,23)
InChIKeyDRFKRHXULCSMIC-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.76
Rot. Bonds6

About N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide

N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide (PubChem CID 142430551) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide
PubChem CID142430551
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC NameN-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide
SMILESCC(CCO)Oc1ccc2c(NC(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C19H26N2O3/c1-13(8-10-22)24-15-5-6-16-14(11-15)7-9-20-18(16)21-17(23)12-19(2,3)4/h5-7,9,11,13,22H,8,10,12H2,1-4H3,(H,20,21,23)
InChIKeyDRFKRHXULCSMIC-UHFFFAOYSA-N
XLogP3.76
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide (CID 142430551) is N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide is CC(CCO)Oc1ccc2c(NC(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide?
The InChIKey is DRFKRHXULCSMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(8-10-22)24-15-5-6-16-14(11-15)7-9-20-18(16)21-17(23)12-19(2,3)4/h5-7,9,11,13,22H,8,10,12H2,1-4H3,(H,20,21,23).
What are the key properties of N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide?
N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide has a molecular weight of 330.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 142430551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).