3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C28H29N3O2 — CID 70685826

IUPAC3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3cccc(OCCN4CCCCC4)c3)nc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C28H29N3O2/c1-20-27(30-26-11-4-3-10-24(26)28(20)32)22-12-13-25(29-19-22)21-8-7-9-23(18-21)33-17-16-31-14-5-2-6-15-31/h3-4,7-13,18-19H,2,5-6,14-17H2,1H3,(H,30,32)
InChIKeyBUBSKVBXNCBYHD-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.43
Rot. Bonds6

About 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 70685826) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID70685826
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3cccc(OCCN4CCCCC4)c3)nc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C28H29N3O2/c1-20-27(30-26-11-4-3-10-24(26)28(20)32)22-12-13-25(29-19-22)21-8-7-9-23(18-21)33-17-16-31-14-5-2-6-15-31/h3-4,7-13,18-19H,2,5-6,14-17H2,1H3,(H,30,32)
InChIKeyBUBSKVBXNCBYHD-UHFFFAOYSA-N
XLogP5.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 70685826) is 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is Cc1c(-c2ccc(-c3cccc(OCCN4CCCCC4)c3)nc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is BUBSKVBXNCBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-27(30-26-11-4-3-10-24(26)28(20)32)22-12-13-25(29-19-22)21-8-7-9-23(18-21)33-17-16-31-14-5-2-6-15-31/h3-4,7-13,18-19H,2,5-6,14-17H2,1H3,(H,30,32).
What are the key properties of 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 439.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[3-(2-piperidin-1-ylethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 70685826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).