4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol

C22H27NO3 — CID 156880375

IUPAC4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol
SMILESOc1ccc2c(C3CCC3)c(C3CCOCC3)nc(OC3CCC3)c2c1
InChIInChI=1S/C22H27NO3/c24-16-7-8-18-19(13-16)22(26-17-5-2-6-17)23-21(15-9-11-25-12-10-15)20(18)14-3-1-4-14/h7-8,13-15,17,24H,1-6,9-12H2
InChIKeyFDPXRHSREBSYHK-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.03
Rot. Bonds4

About 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol

4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol (PubChem CID 156880375) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol.

Molecular Properties

Compound Name4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol
PubChem CID156880375
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol
SMILESOc1ccc2c(C3CCC3)c(C3CCOCC3)nc(OC3CCC3)c2c1
InChIInChI=1S/C22H27NO3/c24-16-7-8-18-19(13-16)22(26-17-5-2-6-17)23-21(15-9-11-25-12-10-15)20(18)14-3-1-4-14/h7-8,13-15,17,24H,1-6,9-12H2
InChIKeyFDPXRHSREBSYHK-UHFFFAOYSA-N
XLogP5.03
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 167436374
(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
CID 168754367
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879622
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
CID 156879621
8-cyclobutyloxy-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
CID 156879528
3-cyclopentyl-1-methylindazol-6-ol
CID 136866728
4-methyl-2-[4-[3-(oxan-4-yl)pyrazin-2-yl]oxypiperidin-1-yl]quinoline
CID 58548052
3-cyclopropyl-1,2-benzoxazol-5-ol
CID 105435987
4-cyclobutyloxyquinazolin-2-amine
CID 80873380
2-(oxan-4-yloxy)quinoline-4-carboximidamide
CID 63885693
4-amino-3-(oxan-4-yl)phenol
CID 117104375
(1-cyclobutyloxyisoquinolin-3-yl)methanol
CID 62141040

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol?
The IUPAC name of 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol (CID 156880375) is 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol.
What is the SMILES notation for 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol?
The canonical SMILES for 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol is Oc1ccc2c(C3CCC3)c(C3CCOCC3)nc(OC3CCC3)c2c1.
What is the InChIKey of 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol?
The InChIKey is FDPXRHSREBSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-16-7-8-18-19(13-16)22(26-17-5-2-6-17)23-21(15-9-11-25-12-10-15)20(18)14-3-1-4-14/h7-8,13-15,17,24H,1-6,9-12H2.
What are the key properties of 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol?
4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol has a molecular weight of 353.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol is sourced from PubChem (CID 156880375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).