[1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite

C24H25BrIN3O3 — CID 170125195

IUPAC[1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite
SMILESCc1ccc2c(=O)n(CC3(OI)CCN(C(=O)CCc4ccc(Br)cc4)CC3)cnc2c1
InChIInChI=1S/C24H25BrIN3O3/c1-17-2-8-20-21(14-17)27-16-29(23(20)31)15-24(32-26)10-12-28(13-11-24)22(30)9-5-18-3-6-19(25)7-4-18/h2-4,6-8,14,16H,5,9-13,15H2,1H3
InChIKeyADQJVBFBOOAZGR-UHFFFAOYSA-N
MW610.29 g/mol
LogP4.83
Rot. Bonds6

About [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite

[1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite (PubChem CID 170125195) has the molecular formula C24H25BrIN3O3 and a molecular weight of 610.29 g/mol. Its IUPAC name is [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite.

Molecular Properties

Compound Name[1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite
PubChem CID170125195
Molecular FormulaC24H25BrIN3O3
Molecular Weight610.29 g/mol
Exact Mass609.01
IUPAC Name[1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite
SMILESCc1ccc2c(=O)n(CC3(OI)CCN(C(=O)CCc4ccc(Br)cc4)CC3)cnc2c1
InChIInChI=1S/C24H25BrIN3O3/c1-17-2-8-20-21(14-17)27-16-29(23(20)31)15-24(32-26)10-12-28(13-11-24)22(30)9-5-18-3-6-19(25)7-4-18/h2-4,6-8,14,16H,5,9-13,15H2,1H3
InChIKeyADQJVBFBOOAZGR-UHFFFAOYSA-N
XLogP4.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[[1-[3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 138512908
7-ethyl-3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 142552008
2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide
CID 138513041
3-(7-methyl-4-oxoquinazolin-3-yl)propanoic acid
CID 117264503
3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one
CID 170125371
2-[2-[2-(aminodiazenyl)ethoxy]ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide
CID 155263344
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
3-(2-hydroxyethyl)-7-methylquinazolin-4-one
CID 117264165
7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 176578145
6-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7488393
6-bromo-3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]quinazolin-4-one
CID 38378074

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite?
The IUPAC name of [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite (CID 170125195) is [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite.
What is the SMILES notation for [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite?
The canonical SMILES for [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite is Cc1ccc2c(=O)n(CC3(OI)CCN(C(=O)CCc4ccc(Br)cc4)CC3)cnc2c1.
What is the InChIKey of [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite?
The InChIKey is ADQJVBFBOOAZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrIN3O3/c1-17-2-8-20-21(14-17)27-16-29(23(20)31)15-24(32-26)10-12-28(13-11-24)22(30)9-5-18-3-6-19(25)7-4-18/h2-4,6-8,14,16H,5,9-13,15H2,1H3.
What are the key properties of [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite?
[1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite has a molecular weight of 610.29 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-bromophenyl)propanoyl]-4-[(7-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-4-yl] hypoiodite is sourced from PubChem (CID 170125195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).