1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone

C26H32N6O3 — CID 58808887

IUPAC1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C26H32N6O3/c1-30(2)11-5-10-27-25-20-6-3-4-7-21(20)28-24(29-25)17-31-12-14-32(15-13-31)26(33)19-8-9-22-23(16-19)35-18-34-22/h3-4,6-9,16H,5,10-15,17-18H2,1-2H3,(H,27,28,29)
InChIKeyOKONBAXCMAMAJH-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.68
Rot. Bonds8

About 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 58808887) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID58808887
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C26H32N6O3/c1-30(2)11-5-10-27-25-20-6-3-4-7-21(20)28-24(29-25)17-31-12-14-32(15-13-31)26(33)19-8-9-22-23(16-19)35-18-34-22/h3-4,6-9,16H,5,10-15,17-18H2,1-2H3,(H,27,28,29)
InChIKeyOKONBAXCMAMAJH-UHFFFAOYSA-N
XLogP2.68
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 58809612
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654
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
4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile
CID 143397730
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
CID 89386434
CID 89386434
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone (CID 58808887) is 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone is CN(C)CCCNc1nc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc2ccccc12.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is OKONBAXCMAMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-30(2)11-5-10-27-25-20-6-3-4-7-21(20)28-24(29-25)17-31-12-14-32(15-13-31)26(33)19-8-9-22-23(16-19)35-18-34-22/h3-4,6-9,16H,5,10-15,17-18H2,1-2H3,(H,27,28,29).
What are the key properties of 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 476.58 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58808887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).