(11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione

C13H13NO2 — CID 134695041

IUPAC(11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione
SMILESO=C1c2ccccc2CN2C(=O)CCC[C@@H]12
InChIInChI=1S/C13H13NO2/c15-12-7-3-6-11-13(16)10-5-2-1-4-9(10)8-14(11)12/h1-2,4-5,11H,3,6-8H2/t11-/m0/s1
InChIKeyGIWSHGWGWTXBEZ-NSHDSACASA-N
MW215.25 g/mol
LogP1.76
Rot. Bonds

About (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione

(11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione (PubChem CID 134695041) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione.

Molecular Properties

Compound Name(11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione
PubChem CID134695041
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione
SMILESO=C1c2ccccc2CN2C(=O)CCC[C@@H]12
InChIInChI=1S/C13H13NO2/c15-12-7-3-6-11-13(16)10-5-2-1-4-9(10)8-14(11)12/h1-2,4-5,11H,3,6-8H2/t11-/m0/s1
InChIKeyGIWSHGWGWTXBEZ-NSHDSACASA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione?
The IUPAC name of (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione (CID 134695041) is (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione.
What is the SMILES notation for (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione?
The canonical SMILES for (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione is O=C1c2ccccc2CN2C(=O)CCC[C@@H]12.
What is the InChIKey of (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione?
The InChIKey is GIWSHGWGWTXBEZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-7-3-6-11-13(16)10-5-2-1-4-9(10)8-14(11)12/h1-2,4-5,11H,3,6-8H2/t11-/m0/s1.
What are the key properties of (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione?
(11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione has a molecular weight of 215.25 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-2,3,6,11a-tetrahydro-1H-benzo[b]quinolizine-4,11-dione is sourced from PubChem (CID 134695041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).