(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

C24H32N4O2 — CID 95793459

IUPAC(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
SMILESC[C@@]12CC[C@@H](C[C@@H]1C(=O)N1CCN3CCC[C@@H]3C1)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H32N4O2/c1-23-9-8-16(24(15-23)25-20-7-3-2-6-18(20)21(29)26-24)13-19(23)22(30)28-12-11-27-10-4-5-17(27)14-28/h2-3,6-7,16-17,19,25H,4-5,8-15H2,1H3,(H,26,29)/t16-,17+,19+,23-,24-/m0/s1
InChIKeyFAOJJDMFNZOAEQ-GHUGBGHDSA-N
MW408.55 g/mol
LogP2.67
Rot. Bonds1

About (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

(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 (PubChem CID 95793459) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95793459
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name(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
SMILESC[C@@]12CC[C@@H](C[C@@H]1C(=O)N1CCN3CCC[C@@H]3C1)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H32N4O2/c1-23-9-8-16(24(15-23)25-20-7-3-2-6-18(20)21(29)26-24)13-19(23)22(30)28-12-11-27-10-4-5-17(27)14-28/h2-3,6-7,16-17,19,25H,4-5,8-15H2,1H3,(H,26,29)/t16-,17+,19+,23-,24-/m0/s1
InChIKeyFAOJJDMFNZOAEQ-GHUGBGHDSA-N
XLogP2.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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
2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212219
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'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'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
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,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,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058014
(1'R,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793875
(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911044

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@@H](C[C@@H]1C(=O)N1CCN3CCC[C@@H]3C1)[C@]1(C2)NC(=O)c2ccccc2N1.
What is the InChIKey of (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?
The InChIKey is FAOJJDMFNZOAEQ-GHUGBGHDSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-23-9-8-16(24(15-23)25-20-7-3-2-6-18(20)21(29)26-24)13-19(23)22(30)28-12-11-27-10-4-5-17(27)14-28/h2-3,6-7,16-17,19,25H,4-5,8-15H2,1H3,(H,26,29)/t16-,17+,19+,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.55 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95793459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).