6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C28H33N3O2 — CID 16738316

IUPAC6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCN3CCC(Cc4ccc5ccccc5n4)CC3)ccc2N1
InChIInChI=1S/C28H33N3O2/c32-28-12-8-23-20-25(10-11-27(23)30-28)33-18-4-3-15-31-16-13-21(14-17-31)19-24-9-7-22-5-1-2-6-26(22)29-24/h1-2,5-7,9-11,20-21H,3-4,8,12-19H2,(H,30,32)
InChIKeyKJKXQAWEQYTPGL-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.23
Rot. Bonds8

About 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 16738316) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID16738316
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCN3CCC(Cc4ccc5ccccc5n4)CC3)ccc2N1
InChIInChI=1S/C28H33N3O2/c32-28-12-8-23-20-25(10-11-27(23)30-28)33-18-4-3-15-31-16-13-21(14-17-31)19-24-9-7-22-5-1-2-6-26(22)29-24/h1-2,5-7,9-11,20-21H,3-4,8,12-19H2,(H,30,32)
InChIKeyKJKXQAWEQYTPGL-UHFFFAOYSA-N
XLogP5.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 16738316) is 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCN3CCC(Cc4ccc5ccccc5n4)CC3)ccc2N1.
What is the InChIKey of 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is KJKXQAWEQYTPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c32-28-12-8-23-20-25(10-11-27(23)30-28)33-18-4-3-15-31-16-13-21(14-17-31)19-24-9-7-22-5-1-2-6-26(22)29-24/h1-2,5-7,9-11,20-21H,3-4,8,12-19H2,(H,30,32).
What are the key properties of 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 443.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(quinolin-2-ylmethyl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 16738316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).