(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

C22H30N4O2 — CID 124947416

IUPAC(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
SMILESCCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccccc3N2)CC1
InChIInChI=1S/C22H30N4O2/c1-2-25-9-11-26(12-10-25)21(28)18-13-16-8-7-15(18)14-22(16)23-19-6-4-3-5-17(19)20(27)24-22/h3-6,15-16,18,23H,2,7-14H2,1H3,(H,24,27)/t15-,16+,18-,22-/m0/s1
InChIKeyCFMVXUHGUYJDDG-UTAOTPEMSA-N
MW382.51 g/mol
LogP2.14
Rot. Bonds2

About (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

(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 (PubChem CID 124947416) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124947416
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(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
SMILESCCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccccc3N2)CC1
InChIInChI=1S/C22H30N4O2/c1-2-25-9-11-26(12-10-25)21(28)18-13-16-8-7-15(18)14-22(16)23-19-6-4-3-5-17(19)20(27)24-22/h3-6,15-16,18,23H,2,7-14H2,1H3,(H,24,27)/t15-,16+,18-,22-/m0/s1
InChIKeyCFMVXUHGUYJDDG-UTAOTPEMSA-N
XLogP2.14
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110244872
(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
ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473
(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
2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212219
(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
CID 98115303
(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
ethyl 2-[[(1'R,2R,2'R,4'S)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]amino]acetate
CID 98058039
(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
(2R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212463

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccccc3N2)CC1.
What is the InChIKey of (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?
The InChIKey is CFMVXUHGUYJDDG-UTAOTPEMSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-2-25-9-11-26(12-10-25)21(28)18-13-16-8-7-15(18)14-22(16)23-19-6-4-3-5-17(19)20(27)24-22/h3-6,15-16,18,23H,2,7-14H2,1H3,(H,24,27)/t15-,16+,18-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.51 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124947416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).