methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate

C26H30BrN5O4 — CID 42725675

IUPACmethyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)N2CCN(C(=O)Nc3ccc(Br)cc3)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C26H30BrN5O4/c1-17-16-30(14-15-31(17)26(35)28-20-10-8-19(27)9-11-20)18(2)24-29-22-7-5-4-6-21(22)25(34)32(24)13-12-23(33)36-3/h4-11,17-18H,12-16H2,1-3H3,(H,28,35)
InChIKeyILWGQEUVOHMOLC-UHFFFAOYSA-N
MW556.46 g/mol
LogP4.02
Rot. Bonds6

About methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate (PubChem CID 42725675) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
PubChem CID42725675
Molecular FormulaC26H30BrN5O4
Molecular Weight556.46 g/mol
Exact Mass555.15
IUPAC Namemethyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)N2CCN(C(=O)Nc3ccc(Br)cc3)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C26H30BrN5O4/c1-17-16-30(14-15-31(17)26(35)28-20-10-8-19(27)9-11-20)18(2)24-29-22-7-5-4-6-21(22)25(34)32(24)13-12-23(33)36-3/h4-11,17-18H,12-16H2,1-3H3,(H,28,35)
InChIKeyILWGQEUVOHMOLC-UHFFFAOYSA-N
XLogP4.02
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate with MolForge

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Related Compounds

N-(4-bromophenyl)-4-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714297
N-(3-methoxyphenyl)-2-methyl-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714681
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714549
N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714872
N-(2-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714871
2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42714519
4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42714334
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42714950
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42715631

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate (CID 42725675) is methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(C(C)N2CCN(C(=O)Nc3ccc(Br)cc3)C(C)C2)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is ILWGQEUVOHMOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c1-17-16-30(14-15-31(17)26(35)28-20-10-8-19(27)9-11-20)18(2)24-29-22-7-5-4-6-21(22)25(34)32(24)13-12-23(33)36-3/h4-11,17-18H,12-16H2,1-3H3,(H,28,35).
What are the key properties of methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 556.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 42725675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).