2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol

C28H30N2O — CID 20814950

IUPAC2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol
SMILESCC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1
InChIInChI=1S/C28H30N2O/c1-19(2)24-17-23-9-6-12-30-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-29-14-11-21/h5-15,17-19,26,31H,16H2,1-4H3
InChIKeyAGNPWVFAZVESPJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.52
Rot. Bonds6

About 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol

2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol (PubChem CID 20814950) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol
PubChem CID20814950
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol
SMILESCC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1
InChIInChI=1S/C28H30N2O/c1-19(2)24-17-23-9-6-12-30-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-29-14-11-21/h5-15,17-19,26,31H,16H2,1-4H3
InChIKeyAGNPWVFAZVESPJ-UHFFFAOYSA-N
XLogP6.52
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol?
The IUPAC name of 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol (CID 20814950) is 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol.
What is the SMILES notation for 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol?
The canonical SMILES for 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol is CC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1.
What is the InChIKey of 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol?
The InChIKey is AGNPWVFAZVESPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O/c1-19(2)24-17-23-9-6-12-30-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-29-14-11-21/h5-15,17-19,26,31H,16H2,1-4H3.
What are the key properties of 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol?
2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol has a molecular weight of 410.56 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol is sourced from PubChem (CID 20814950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).