N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide

C27H37N7O3 — CID 58809357

IUPACN-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)cc(OC)c1
InChIInChI=1S/C27H37N7O3/c1-32(2)11-7-10-28-26-23-8-5-6-9-24(23)30-25(31-26)19-33-12-14-34(15-13-33)27(35)29-20-16-21(36-3)18-22(17-20)37-4/h5-6,8-9,16-18H,7,10-15,19H2,1-4H3,(H,29,35)(H,28,30,31)
InChIKeyGZLVTOUGSDZVRB-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.36
Rot. Bonds10

About N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide

N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 58809357) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
PubChem CID58809357
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)cc(OC)c1
InChIInChI=1S/C27H37N7O3/c1-32(2)11-7-10-28-26-23-8-5-6-9-24(23)30-25(31-26)19-33-12-14-34(15-13-33)27(35)29-20-16-21(36-3)18-22(17-20)37-4/h5-6,8-9,16-18H,7,10-15,19H2,1-4H3,(H,29,35)(H,28,30,31)
InChIKeyGZLVTOUGSDZVRB-UHFFFAOYSA-N
XLogP3.36
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

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
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
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
1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
CID 58808887
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 58809612
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
CID 89386434
CID 89386434
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 N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide (CID 58809357) is N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide is COc1cc(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is GZLVTOUGSDZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-32(2)11-7-10-28-26-23-8-5-6-9-24(23)30-25(31-26)19-33-12-14-34(15-13-33)27(35)29-20-16-21(36-3)18-22(17-20)37-4/h5-6,8-9,16-18H,7,10-15,19H2,1-4H3,(H,29,35)(H,28,30,31).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 58809357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).