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

C23H34N6O2 — CID 58808885

IUPAC[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)C3CCOC3)CC2)nc2ccccc12
InChIInChI=1S/C23H34N6O2/c1-27(2)10-5-9-24-22-19-6-3-4-7-20(19)25-21(26-22)16-28-11-13-29(14-12-28)23(30)18-8-15-31-17-18/h3-4,6-7,18H,5,8-17H2,1-2H3,(H,24,25,26)
InChIKeyIWISDQCLODRDKP-UHFFFAOYSA-N
MW426.57 g/mol
LogP1.67
Rot. Bonds8

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

[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 58808885) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
PubChem CID58808885
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)C3CCOC3)CC2)nc2ccccc12
InChIInChI=1S/C23H34N6O2/c1-27(2)10-5-9-24-22-19-6-3-4-7-20(19)25-21(26-22)16-28-11-13-29(14-12-28)23(30)18-8-15-31-17-18/h3-4,6-7,18H,5,8-17H2,1-2H3,(H,24,25,26)
InChIKeyIWISDQCLODRDKP-UHFFFAOYSA-N
XLogP1.67
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone (CID 58808885) is [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone is CN(C)CCCNc1nc(CN2CCN(C(=O)C3CCOC3)CC2)nc2ccccc12.
What is the InChIKey of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is IWISDQCLODRDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-27(2)10-5-9-24-22-19-6-3-4-7-20(19)25-21(26-22)16-28-11-13-29(14-12-28)23(30)18-8-15-31-17-18/h3-4,6-7,18H,5,8-17H2,1-2H3,(H,24,25,26).
What are the key properties of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone?
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 426.57 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 58808885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).