3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

C25H25FN2O5 — CID 156880012

IUPAC3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESCc1nc(-c2c(C3CCOCC3)nc(OC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H25FN2O5/c1-13-20(26)4-5-21(27-13)22-18-3-2-16(29)12-19(18)24(33-17-10-15(11-17)25(30)31)28-23(22)14-6-8-32-9-7-14/h2-5,12,14-15,17,29H,6-11H2,1H3,(H,30,31)
InChIKeyKXUSVXLDXVSXFE-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 156880012) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
PubChem CID156880012
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESCc1nc(-c2c(C3CCOCC3)nc(OC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H25FN2O5/c1-13-20(26)4-5-21(27-13)22-18-3-2-16(29)12-19(18)24(33-17-10-15(11-17)25(30)31)28-23(22)14-6-8-32-9-7-14/h2-5,12,14-15,17,29H,6-11H2,1H3,(H,30,31)
InChIKeyKXUSVXLDXVSXFE-UHFFFAOYSA-N
XLogP4.59
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (CID 156880012) is 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is Cc1nc(-c2c(C3CCOCC3)nc(OC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is KXUSVXLDXVSXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-13-20(26)4-5-21(27-13)22-18-3-2-16(29)12-19(18)24(33-17-10-15(11-17)25(30)31)28-23(22)14-6-8-32-9-7-14/h2-5,12,14-15,17,29H,6-11H2,1H3,(H,30,31).
What are the key properties of 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-6-methyl-2-pyridinyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 156880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).