(6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine

C15H21N3 — CID 134265615

IUPAC(6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
SMILESC/C=C/Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIInChI=1S/C15H21N3/c1-2-3-4-12-7-8-17-15-14(12)6-5-13-11-16-9-10-18(13)15/h2-3,7-8,13,16H,4-6,9-11H2,1H3/b3-2+/t13-/m1/s1
InChIKeyDFBMYLQGWBNASC-YWVDXFKGSA-N
MW243.35 g/mol
LogP1.92
Rot. Bonds2

About (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine

(6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine (PubChem CID 134265615) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine.

Molecular Properties

Compound Name(6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
PubChem CID134265615
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
SMILESC/C=C/Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIInChI=1S/C15H21N3/c1-2-3-4-12-7-8-17-15-14(12)6-5-13-11-16-9-10-18(13)15/h2-3,7-8,13,16H,4-6,9-11H2,1H3/b3-2+/t13-/m1/s1
InChIKeyDFBMYLQGWBNASC-YWVDXFKGSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
The IUPAC name of (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine (CID 134265615) is (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine.
What is the SMILES notation for (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
The canonical SMILES for (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine is C/C=C/Cc1ccnc2c1CC[C@@H]1CNCCN21.
What is the InChIKey of (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
The InChIKey is DFBMYLQGWBNASC-YWVDXFKGSA-N. The full InChI is InChI=1S/C15H21N3/c1-2-3-4-12-7-8-17-15-14(12)6-5-13-11-16-9-10-18(13)15/h2-3,7-8,13,16H,4-6,9-11H2,1H3/b3-2+/t13-/m1/s1.
What are the key properties of (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
(6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine has a molecular weight of 243.35 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-4-[(E)-but-2-enyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine is sourced from PubChem (CID 134265615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).