2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one

C23H32N4O2 — CID 110212219

IUPAC2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESCCN1CCN(C(=O)C2CC3CCC2(C)CC32NC(=O)c3ccccc3N2)CC1
InChIInChI=1S/C23H32N4O2/c1-3-26-10-12-27(13-11-26)21(29)18-14-16-8-9-22(18,2)15-23(16)24-19-7-5-4-6-17(19)20(28)25-23/h4-7,16,18,24H,3,8-15H2,1-2H3,(H,25,28)
InChIKeyUNHQNJAZFOTXBR-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.53
Rot. Bonds2

About 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one

2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one (PubChem CID 110212219) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
PubChem CID110212219
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESCCN1CCN(C(=O)C2CC3CCC2(C)CC32NC(=O)c3ccccc3N2)CC1
InChIInChI=1S/C23H32N4O2/c1-3-26-10-12-27(13-11-26)21(29)18-14-16-8-9-22(18,2)15-23(16)24-19-7-5-4-6-17(19)20(28)25-23/h4-7,16,18,24H,3,8-15H2,1-2H3,(H,25,28)
InChIKeyUNHQNJAZFOTXBR-UHFFFAOYSA-N
XLogP2.53
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate
CID 124911132
(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124998325
1'-methyl-2'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212214
(1'S,2R,2'R,4'R)-1'-methyl-2'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124909813
(1'S,2S,2'S,4'S)-2'-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 95793459
2'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212226
ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 124976946
(1'R,2S,4'R,5'S)-5'-(4-ethylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 92591720
(1'R,2S,4'S,5'S)-5'-(4-ethylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124947416
(1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 95793442
(1'R,2S,2'S,4'R)-N-(2-hydroxyethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793858
(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124911534

Frequently Asked Questions

What is the IUPAC name of 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one (CID 110212219) is 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one is CCN1CCN(C(=O)C2CC3CCC2(C)CC32NC(=O)c3ccccc3N2)CC1.
What is the InChIKey of 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is UNHQNJAZFOTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-26-10-12-27(13-11-26)21(29)18-14-16-8-9-22(18,2)15-23(16)24-19-7-5-4-6-17(19)20(28)25-23/h4-7,16,18,24H,3,8-15H2,1-2H3,(H,25,28).
What are the key properties of 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 396.54 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 110212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).