(4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C21H26N4O2 — CID 154817556

IUPAC(4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1ccc(N2CCN3[C@@H](COC[C@@H]3C3CC3)C2)nn1
InChIInChI=1S/C21H26N4O2/c1-26-20-5-3-2-4-17(20)18-8-9-21(23-22-18)24-10-11-25-16(12-24)13-27-14-19(25)15-6-7-15/h2-5,8-9,15-16,19H,6-7,10-14H2,1H3/t16-,19-/m1/s1
InChIKeyVYCGILDJEQDFPZ-VQIMIIECSA-N
MW366.47 g/mol
LogP2.45
Rot. Bonds4

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

(4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 154817556) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID154817556
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1ccc(N2CCN3[C@@H](COC[C@@H]3C3CC3)C2)nn1
InChIInChI=1S/C21H26N4O2/c1-26-20-5-3-2-4-17(20)18-8-9-21(23-22-18)24-10-11-25-16(12-24)13-27-14-19(25)15-6-7-15/h2-5,8-9,15-16,19H,6-7,10-14H2,1H3/t16-,19-/m1/s1
InChIKeyVYCGILDJEQDFPZ-VQIMIIECSA-N
XLogP2.45
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 154817556) is (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is COc1ccccc1-c1ccc(N2CCN3[C@@H](COC[C@@H]3C3CC3)C2)nn1.
What is the InChIKey of (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is VYCGILDJEQDFPZ-VQIMIIECSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-26-20-5-3-2-4-17(20)18-8-9-21(23-22-18)24-10-11-25-16(12-24)13-27-14-19(25)15-6-7-15/h2-5,8-9,15-16,19H,6-7,10-14H2,1H3/t16-,19-/m1/s1.
What are the key properties of (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 366.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-cyclopropyl-8-[6-(2-methoxyphenyl)pyridazin-3-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 154817556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).