[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C22H21N3O5 — CID 135498677

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C22H21N3O5/c1-13(26)15-6-5-7-16(12-15)23-21(28)14(2)30-20(27)11-10-19-24-18-9-4-3-8-17(18)22(29)25-19/h3-9,12,14H,10-11H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyIINUBVBVWZYNDQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.63
Rot. Bonds7

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135498677) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135498677
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C22H21N3O5/c1-13(26)15-6-5-7-16(12-15)23-21(28)14(2)30-20(27)11-10-19-24-18-9-4-3-8-17(18)22(29)25-19/h3-9,12,14H,10-11H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyIINUBVBVWZYNDQ-UHFFFAOYSA-N
XLogP2.63
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135498677) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is IINUBVBVWZYNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(26)15-6-5-7-16(12-15)23-21(28)14(2)30-20(27)11-10-19-24-18-9-4-3-8-17(18)22(29)25-19/h3-9,12,14H,10-11H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 407.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135498677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).