6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C25H27N3O3 — CID 44588745

IUPAC6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OC3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29)
InChIKeyGPSNGZQIELJYAX-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.96
Rot. Bonds5

About 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 44588745) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID44588745
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OC3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29)
InChIKeyGPSNGZQIELJYAX-UHFFFAOYSA-N
XLogP3.96
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

CID 9909089
CID 9909089
CID 10296414
CID 10296414
CID 70685044
CID 70685044
CID 9934284
CID 9934284
CID 9957376
CID 9957376
CID 9977716
CID 9977716
CID 9979309
CID 9979309
CID 10001971
CID 10001971
CID 10048342
CID 10048342
CID 10048343
CID 10048343
CID 10071738
CID 10071738
CID 10073139
CID 10073139

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 44588745) is 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OC3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GPSNGZQIELJYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29).
What are the key properties of 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 417.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44588745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).