[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

C21H25N3O4 — CID 7995147

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESC[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H25N3O4/c1-15(20(26)22-12-11-16-7-3-2-4-8-16)28-19(25)13-24-14-23-18-10-6-5-9-17(18)21(24)27/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyWQPJSVUUQYXTQO-OAHLLOKOSA-N
MW383.45 g/mol
LogP2.33
Rot. Bonds7

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 7995147) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID7995147
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESC[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H25N3O4/c1-15(20(26)22-12-11-16-7-3-2-4-8-16)28-19(25)13-24-14-23-18-10-6-5-9-17(18)21(24)27/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyWQPJSVUUQYXTQO-OAHLLOKOSA-N
XLogP2.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995099
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995064
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500531
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995194
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 18269553
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 42884187
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789738
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71894588
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7994832
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 55459341
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (CID 7995147) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is WQPJSVUUQYXTQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(20(26)22-12-11-16-7-3-2-4-8-16)28-19(25)13-24-14-23-18-10-6-5-9-17(18)21(24)27/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H,22,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 383.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 7995147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).