tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate

C23H31BrN4O4 — CID 151340980

IUPACtert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
SMILESCCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C23H31BrN4O4/c1-6-8-18(28-12-11-26(14-19(28)29)22(31)32-23(3,4)5)20-25-17-10-9-15(24)13-16(17)21(30)27(20)7-2/h9-10,13,18H,6-8,11-12,14H2,1-5H3
InChIKeyOKLXBUPSWAQQGP-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate (PubChem CID 151340980) has the molecular formula C23H31BrN4O4 and a molecular weight of 507.43 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
PubChem CID151340980
Molecular FormulaC23H31BrN4O4
Molecular Weight507.43 g/mol
Exact Mass506.15
IUPAC Nametert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
SMILESCCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C23H31BrN4O4/c1-6-8-18(28-12-11-26(14-19(28)29)22(31)32-23(3,4)5)20-25-17-10-9-15(24)13-16(17)21(30)27(20)7-2/h9-10,13,18H,6-8,11-12,14H2,1-5H3
InChIKeyOKLXBUPSWAQQGP-UHFFFAOYSA-N
XLogP4.10
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6-bromo-2-(1-bromobutyl)-3-ethylquinazolin-4-one
CID 156783706
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
CID 163907306
6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
CID 166046863
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate (CID 151340980) is tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate is CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is OKLXBUPSWAQQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O4/c1-6-8-18(28-12-11-26(14-19(28)29)22(31)32-23(3,4)5)20-25-17-10-9-15(24)13-16(17)21(30)27(20)7-2/h9-10,13,18H,6-8,11-12,14H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 151340980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).