(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde

C16H19N3O2 — CID 10946041

IUPAC(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde
SMILESO=C[C@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C16H19N3O2/c20-11-12-5-6-13-10-19(8-7-18(13)9-12)16-14-3-1-2-4-15(14)21-17-16/h1-4,11-13H,5-10H2/t12-,13-/m0/s1
InChIKeyIEQWIORQUCSRKF-STQMWFEESA-N
MW285.35 g/mol
LogP1.93
Rot. Bonds2

About (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde

(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde (PubChem CID 10946041) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde.

Molecular Properties

Compound Name(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde
PubChem CID10946041
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde
SMILESO=C[C@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C16H19N3O2/c20-11-12-5-6-13-10-19(8-7-18(13)9-12)16-14-3-1-2-4-15(14)21-17-16/h1-4,11-13H,5-10H2/t12-,13-/m0/s1
InChIKeyIEQWIORQUCSRKF-STQMWFEESA-N
XLogP1.93
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde?
The IUPAC name of (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde (CID 10946041) is (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde.
What is the SMILES notation for (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde?
The canonical SMILES for (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde is O=C[C@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde?
The InChIKey is IEQWIORQUCSRKF-STQMWFEESA-N. The full InChI is InChI=1S/C16H19N3O2/c20-11-12-5-6-13-10-19(8-7-18(13)9-12)16-14-3-1-2-4-15(14)21-17-16/h1-4,11-13H,5-10H2/t12-,13-/m0/s1.
What are the key properties of (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde?
(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde has a molecular weight of 285.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde is sourced from PubChem (CID 10946041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).