methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate

C23H34N6O3 — CID 58809356

IUPACmethyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C23H34N6O3/c1-27(2)12-6-11-24-23-18-7-4-5-8-19(18)25-20(26-23)17-28-13-15-29(16-14-28)21(30)9-10-22(31)32-3/h4-5,7-8H,6,9-17H2,1-3H3,(H,24,25,26)
InChIKeyQASDWKMPVZYOAR-UHFFFAOYSA-N
MW442.56 g/mol
LogP1.59
Rot. Bonds10

About methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 58809356) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID58809356
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Namemethyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C23H34N6O3/c1-27(2)12-6-11-24-23-18-7-4-5-8-19(18)25-20(26-23)17-28-13-15-29(16-14-28)21(30)9-10-22(31)32-3/h4-5,7-8H,6,9-17H2,1-3H3,(H,24,25,26)
InChIKeyQASDWKMPVZYOAR-UHFFFAOYSA-N
XLogP1.59
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58809510
CID 89386434
CID 89386434
N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809357
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 58809774
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 143397292
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate (CID 58809356) is methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1.
What is the InChIKey of methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is QASDWKMPVZYOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-27(2)12-6-11-24-23-18-7-4-5-8-19(18)25-20(26-23)17-28-13-15-29(16-14-28)21(30)9-10-22(31)32-3/h4-5,7-8H,6,9-17H2,1-3H3,(H,24,25,26).
What are the key properties of methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 442.56 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58809356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).