[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C20H25N3O4 — CID 135500583

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC1CC(C)CN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C20H25N3O4/c1-13-9-14(2)11-23(10-13)18(24)12-27-19(25)8-7-17-21-16-6-4-3-5-15(16)20(26)22-17/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,26)
InChIKeyGJFKBBWRFAARTD-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.90
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135500583) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135500583
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC1CC(C)CN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C20H25N3O4/c1-13-9-14(2)11-23(10-13)18(24)12-27-19(25)8-7-17-21-16-6-4-3-5-15(16)20(26)22-17/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,26)
InChIKeyGJFKBBWRFAARTD-UHFFFAOYSA-N
XLogP1.90
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135500583) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC1CC(C)CN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is GJFKBBWRFAARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-9-14(2)11-23(10-13)18(24)12-27-19(25)8-7-17-21-16-6-4-3-5-15(16)20(26)22-17/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,26).
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 371.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135500583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).