[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone

C21H25N3O3 — CID 134701449

IUPAC[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone
SMILESCOc1cc(C(=O)N2CCN3[C@@H](COC[C@@H]3C3CC3)C2)c2ccccc2n1
InChIInChI=1S/C21H25N3O3/c1-26-20-10-17(16-4-2-3-5-18(16)22-20)21(25)23-8-9-24-15(11-23)12-27-13-19(24)14-6-7-14/h2-5,10,14-15,19H,6-9,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyOIBOYIQUNPEVLS-DNVCBOLYSA-N
MW367.45 g/mol
LogP2.18
Rot. Bonds3

About [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone

[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone (PubChem CID 134701449) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone
PubChem CID134701449
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone
SMILESCOc1cc(C(=O)N2CCN3[C@@H](COC[C@@H]3C3CC3)C2)c2ccccc2n1
InChIInChI=1S/C21H25N3O3/c1-26-20-10-17(16-4-2-3-5-18(16)22-20)21(25)23-8-9-24-15(11-23)12-27-13-19(24)14-6-7-14/h2-5,10,14-15,19H,6-9,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyOIBOYIQUNPEVLS-DNVCBOLYSA-N
XLogP2.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone with MolForge

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Related Compounds

(2-methoxyquinolin-4-yl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 177077672
(2-methoxyquinolin-4-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135105873
(4-cyclopropyl-6-methyl-1,4-diazepan-1-yl)-(2-methoxyquinolin-4-yl)methanone
CID 136553897
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone
CID 134701680
(2-methoxyquinolin-4-yl)-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 45243447
(2-methoxyquinolin-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118770764
2-(2-methoxyquinoline-4-carbonyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 50973940
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 155919413
(2-methoxyquinolin-4-yl)-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 119068199
[4-(dimethylamino)azepan-1-yl]-(2-methoxyquinolin-4-yl)methanone
CID 56887327
(4-ethyl-1,4-diazepan-1-yl)-(2-methoxyquinolin-4-yl)methanone
CID 136553583
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
CID 70746098

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone?
The IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone (CID 134701449) is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone.
What is the SMILES notation for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone?
The canonical SMILES for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone is COc1cc(C(=O)N2CCN3[C@@H](COC[C@@H]3C3CC3)C2)c2ccccc2n1.
What is the InChIKey of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone?
The InChIKey is OIBOYIQUNPEVLS-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-20-10-17(16-4-2-3-5-18(16)22-20)21(25)23-8-9-24-15(11-23)12-27-13-19(24)14-6-7-14/h2-5,10,14-15,19H,6-9,11-13H2,1H3/t15-,19-/m1/s1.
What are the key properties of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone?
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone is sourced from PubChem (CID 134701449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).