(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one

C22H29N3O2 — CID 110244872

IUPAC(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCC1CCCN(C(=O)C2CC3CCC2C[C@@]32NC(=O)c3ccccc3N2)C1
InChIInChI=1S/C22H29N3O2/c1-14-5-4-10-25(13-14)21(27)18-11-16-9-8-15(18)12-22(16)23-19-7-3-2-6-17(19)20(26)24-22/h2-3,6-7,14-16,18,23H,4-5,8-13H2,1H3,(H,24,26)/t14?,15?,16?,18?,22-/m1/s1
InChIKeyQGRGNZHEPJCEHT-GYSCCTMQSA-N
MW367.49 g/mol
LogP3.23
Rot. Bonds1

About (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one

(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 110244872) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID110244872
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCC1CCCN(C(=O)C2CC3CCC2C[C@@]32NC(=O)c3ccccc3N2)C1
InChIInChI=1S/C22H29N3O2/c1-14-5-4-10-25(13-14)21(27)18-11-16-9-8-15(18)12-22(16)23-19-7-3-2-6-17(19)20(26)24-22/h2-3,6-7,14-16,18,23H,4-5,8-13H2,1H3,(H,24,26)/t14?,15?,16?,18?,22-/m1/s1
InChIKeyQGRGNZHEPJCEHT-GYSCCTMQSA-N
XLogP3.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473
(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'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98058073
(1'R,2R,4'S,5'S)-5'-(4-pyridin-4-ylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98058242
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'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
CID 98115303
(1'R,2R,2'S,4'S)-N-cyclopentyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058046
(2R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212435
(1'S,2R,2'S,4'R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058047
(1'S,2R,2'S,4'R)-N-benzyl-N-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 125037305

Frequently Asked Questions

What is the IUPAC name of (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one (CID 110244872) is (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one is CC1CCCN(C(=O)C2CC3CCC2C[C@@]32NC(=O)c3ccccc3N2)C1.
What is the InChIKey of (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is QGRGNZHEPJCEHT-GYSCCTMQSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-5-4-10-25(13-14)21(27)18-11-16-9-8-15(18)12-22(16)23-19-7-3-2-6-17(19)20(26)24-22/h2-3,6-7,14-16,18,23H,4-5,8-13H2,1H3,(H,24,26)/t14?,15?,16?,18?,22-/m1/s1.
What are the key properties of (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 367.49 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 110244872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).