4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one

C27H32N4O3 — CID 10139485

IUPAC4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H32N4O3/c1-20-7-9-22-23(28-20)5-3-6-25(22)33-16-4-11-30-12-14-31(15-13-30)18-21-8-10-26-24(17-21)29(2)27(32)19-34-26/h3,5-10,17H,4,11-16,18-19H2,1-2H3
InChIKeyDMOBJCFLUVKUPL-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.49
Rot. Bonds7

About 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one

4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 10139485) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID10139485
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H32N4O3/c1-20-7-9-22-23(28-20)5-3-6-25(22)33-16-4-11-30-12-14-31(15-13-30)18-21-8-10-26-24(17-21)29(2)27(32)19-34-26/h3,5-10,17H,4,11-16,18-19H2,1-2H3
InChIKeyDMOBJCFLUVKUPL-UHFFFAOYSA-N
XLogP3.49
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one (CID 10139485) is 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(OCCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is DMOBJCFLUVKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-7-9-22-23(28-20)5-3-6-25(22)33-16-4-11-30-12-14-31(15-13-30)18-21-8-10-26-24(17-21)29(2)27(32)19-34-26/h3,5-10,17H,4,11-16,18-19H2,1-2H3.
What are the key properties of 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one?
4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 460.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10139485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).