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

C26H30N4O3 — CID 68942835

IUPAC6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(N3CCN(CC(CO)c4ccc5c(c4)N(C)CC(=O)O5)CC3)cccc2n1
InChIInChI=1S/C26H30N4O3/c1-18-6-8-21-22(27-18)4-3-5-23(21)30-12-10-29(11-13-30)15-20(17-31)19-7-9-25-24(14-19)28(2)16-26(32)33-25/h3-9,14,20,31H,10-13,15-17H2,1-2H3
InChIKeyJPDSUSQFXUXTFK-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.80
Rot. Bonds5

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

6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one (PubChem CID 68942835) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one
PubChem CID68942835
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(N3CCN(CC(CO)c4ccc5c(c4)N(C)CC(=O)O5)CC3)cccc2n1
InChIInChI=1S/C26H30N4O3/c1-18-6-8-21-22(27-18)4-3-5-23(21)30-12-10-29(11-13-30)15-20(17-31)19-7-9-25-24(14-19)28(2)16-26(32)33-25/h3-9,14,20,31H,10-13,15-17H2,1-2H3
InChIKeyJPDSUSQFXUXTFK-UHFFFAOYSA-N
XLogP2.80
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444355
5-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3-methyl-1,4-benzoxazin-2-one
CID 140510757
benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid
CID 68868420
[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate
CID 91385750
8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10320823
1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride
CID 174502193
3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride
CID 57478376
[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride
CID 68869451
propan-2-yl N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 57478300
5-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 91453986
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride
CID 174502230
5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
CID 86608443

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one?
The IUPAC name of 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one (CID 68942835) is 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one is Cc1ccc2c(N3CCN(CC(CO)c4ccc5c(c4)N(C)CC(=O)O5)CC3)cccc2n1.
What is the InChIKey of 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one?
The InChIKey is JPDSUSQFXUXTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-6-8-21-22(27-18)4-3-5-23(21)30-12-10-29(11-13-30)15-20(17-31)19-7-9-25-24(14-19)28(2)16-26(32)33-25/h3-9,14,20,31H,10-13,15-17H2,1-2H3.
What are the key properties of 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one?
6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one has a molecular weight of 446.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4-methyl-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 68942835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).