6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one

C27H32N4O3 — CID 53209869

IUPAC6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCC(=O)N1CCN(Cc3cn(C)c4ccccc34)CC1)C(=O)CO2
InChIInChI=1S/C27H32N4O3/c1-20-9-10-25-24(16-20)31(27(33)19-34-25)11-5-8-26(32)30-14-12-29(13-15-30)18-21-17-28(2)23-7-4-3-6-22(21)23/h3-4,6-7,9-10,16-17H,5,8,11-15,18-19H2,1-2H3
InChIKeyPZYNOFTWEDFOIB-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.34
Rot. Bonds6

About 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one

6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one (PubChem CID 53209869) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one
PubChem CID53209869
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCC(=O)N1CCN(Cc3cn(C)c4ccccc34)CC1)C(=O)CO2
InChIInChI=1S/C27H32N4O3/c1-20-9-10-25-24(16-20)31(27(33)19-34-25)11-5-8-26(32)30-14-12-29(13-15-30)18-21-17-28(2)23-7-4-3-6-22(21)23/h3-4,6-7,9-10,16-17H,5,8,11-15,18-19H2,1-2H3
InChIKeyPZYNOFTWEDFOIB-UHFFFAOYSA-N
XLogP3.34
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
N-(1-benzylpiperidin-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42788025
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
CID 42846812
4-[(1-methylindol-3-yl)methyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 53209823
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 4640170
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
CID 3990370

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one (CID 53209869) is 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CCCC(=O)N1CCN(Cc3cn(C)c4ccccc34)CC1)C(=O)CO2.
What is the InChIKey of 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one?
The InChIKey is PZYNOFTWEDFOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-9-10-25-24(16-20)31(27(33)19-34-25)11-5-8-26(32)30-14-12-29(13-15-30)18-21-17-28(2)23-7-4-3-6-22(21)23/h3-4,6-7,9-10,16-17H,5,8,11-15,18-19H2,1-2H3.
What are the key properties of 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one?
6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one has a molecular weight of 460.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53209869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).