3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate

C19H27N3O4S — CID 57101327

IUPAC3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCC[C@@H]1CC[C@@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C19H27N3O4S/c1-27(23,24)25-12-4-5-15-8-9-16-14-22(11-10-21(16)13-15)19-17-6-2-3-7-18(17)26-20-19/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,16-/m1/s1
InChIKeyFOSDYUKYPDYCJF-HZPDHXFCSA-N
MW393.51 g/mol
LogP2.48
Rot. Bonds6

About 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate

3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate (PubChem CID 57101327) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate
PubChem CID57101327
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCC[C@@H]1CC[C@@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C19H27N3O4S/c1-27(23,24)25-12-4-5-15-8-9-16-14-22(11-10-21(16)13-15)19-17-6-2-3-7-18(17)26-20-19/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,16-/m1/s1
InChIKeyFOSDYUKYPDYCJF-HZPDHXFCSA-N
XLogP2.48
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate?
The IUPAC name of 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate (CID 57101327) is 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate is CS(=O)(=O)OCCC[C@@H]1CC[C@@H]2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate?
The InChIKey is FOSDYUKYPDYCJF-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-27(23,24)25-12-4-5-15-8-9-16-14-22(11-10-21(16)13-15)19-17-6-2-3-7-18(17)26-20-19/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate?
3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate has a molecular weight of 393.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate is sourced from PubChem (CID 57101327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).