3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one

C24H28N2O4 — CID 170505702

IUPAC3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
SMILESCc1cc(C2CCC2)oc(=O)c1C(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16-12-21(18-8-5-9-18)30-24(28)22(16)23(27)25-10-11-26-19(13-25)14-29-15-20(26)17-6-3-2-4-7-17/h2-4,6-7,12,18-20H,5,8-11,13-15H2,1H3/t19-,20-/m1/s1
InChIKeyHPZQOYUCDDZBTD-WOJBJXKFSA-N
MW408.50 g/mol
LogP3.11
Rot. Bonds3

About 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one

3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one (PubChem CID 170505702) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one.

Molecular Properties

Compound Name3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
PubChem CID170505702
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
SMILESCc1cc(C2CCC2)oc(=O)c1C(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16-12-21(18-8-5-9-18)30-24(28)22(16)23(27)25-10-11-26-19(13-25)14-29-15-20(26)17-6-3-2-4-7-17/h2-4,6-7,12,18-20H,5,8-11,13-15H2,1H3/t19-,20-/m1/s1
InChIKeyHPZQOYUCDDZBTD-WOJBJXKFSA-N
XLogP3.11
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one with MolForge

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Related Compounds

6-cyclobutyl-4-methyl-3-(3-phenylpiperazine-1-carbonyl)pyran-2-one
CID 170511586
3-(3-aminopiperidine-1-carbonyl)-6-cyclobutyl-4-methylpyran-2-one;hydrochloride
CID 171710974
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methyl-3-pyridinyl)methanone
CID 134704949
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 155492913
6-cyclobutyl-4-methyl-3-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyran-2-one
CID 170507219
6-cyclobutyl-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-methylpyran-2-one
CID 170509556
6-cyclobutyl-3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-4-methylpyran-2-one
CID 170506178
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-cyclopent-3-en-1-ylmethanone
CID 155493269
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 155506207
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
CID 171386250
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 155505364
6-cyclobutyl-4-methyl-3-(spiro[indene-1,4'-piperidine]-1'-carbonyl)pyran-2-one
CID 170507797

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
The IUPAC name of 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one (CID 170505702) is 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one.
What is the SMILES notation for 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
The canonical SMILES for 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one is Cc1cc(C2CCC2)oc(=O)c1C(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1.
What is the InChIKey of 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
The InChIKey is HPZQOYUCDDZBTD-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-12-21(18-8-5-9-18)30-24(28)22(16)23(27)25-10-11-26-19(13-25)14-29-15-20(26)17-6-3-2-4-7-17/h2-4,6-7,12,18-20H,5,8-11,13-15H2,1H3/t19-,20-/m1/s1.
What are the key properties of 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one has a molecular weight of 408.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one is sourced from PubChem (CID 170505702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).