6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one

C26H28ClN3O4 — CID 10184428

IUPAC6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIInChI=1S/C26H28ClN3O4/c1-17-3-5-21-22(28-17)13-18(27)14-25(21)32-12-2-9-30-10-7-19(8-11-30)34-20-4-6-24-23(15-20)29-26(31)16-33-24/h3-6,13-15,19H,2,7-12,16H2,1H3,(H,29,31)
InChIKeyFWBMABRIBDMSDK-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.84
Rot. Bonds7

About 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one

6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one (PubChem CID 10184428) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
PubChem CID10184428
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIInChI=1S/C26H28ClN3O4/c1-17-3-5-21-22(28-17)13-18(27)14-25(21)32-12-2-9-30-10-7-19(8-11-30)34-20-4-6-24-23(15-20)29-26(31)16-33-24/h3-6,13-15,19H,2,7-12,16H2,1H3,(H,29,31)
InChIKeyFWBMABRIBDMSDK-UHFFFAOYSA-N
XLogP4.84
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one (CID 10184428) is 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1.
What is the InChIKey of 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
The InChIKey is FWBMABRIBDMSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-17-3-5-21-22(28-17)13-18(27)14-25(21)32-12-2-9-30-10-7-19(8-11-30)34-20-4-6-24-23(15-20)29-26(31)16-33-24/h3-6,13-15,19H,2,7-12,16H2,1H3,(H,29,31).
What are the key properties of 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one has a molecular weight of 481.98 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10184428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).