ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H25N3O4 — CID 164691384

IUPACethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C21H25N3O4/c1-3-21(20(27)28-4-2)11-14-9-10-17(21)24(14)18(25)12-23-13-22-16-8-6-5-7-15(16)19(23)26/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t14-,17+,21+/m1/s1
InChIKeyVNPADJXAFXBHLB-FNXXIHLHSA-N
MW383.45 g/mol
LogP2.12
Rot. Bonds5

About ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164691384) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164691384
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C21H25N3O4/c1-3-21(20(27)28-4-2)11-14-9-10-17(21)24(14)18(25)12-23-13-22-16-8-6-5-7-15(16)19(23)26/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t14-,17+,21+/m1/s1
InChIKeyVNPADJXAFXBHLB-FNXXIHLHSA-N
XLogP2.12
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698554
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536
3-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]quinazolin-4-one
CID 16674918
ethyl (1S,2S,4R)-2-benzyl-7-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694471
ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164693278
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
ethyl (2R,3S)-3-hydroxy-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
CID 10904816
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164691384) is ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VNPADJXAFXBHLB-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-21(20(27)28-4-2)11-14-9-10-17(21)24(14)18(25)12-23-13-22-16-8-6-5-7-15(16)19(23)26/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t14-,17+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164691384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).