(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C9H16N2O — CID 162397801

IUPAC(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESN[C@@H]1CCCN2C(=O)CCC[C@H]12
InChIInChI=1S/C9H16N2O/c10-7-3-2-6-11-8(7)4-1-5-9(11)12/h7-8H,1-6,10H2/t7-,8-/m1/s1
InChIKeyNZSPIRPJMLQENB-HTQZYQBOSA-N
MW168.24 g/mol
LogP0.49
Rot. Bonds

About (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 162397801) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID162397801
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESN[C@@H]1CCCN2C(=O)CCC[C@H]12
InChIInChI=1S/C9H16N2O/c10-7-3-2-6-11-8(7)4-1-5-9(11)12/h7-8H,1-6,10H2/t7-,8-/m1/s1
InChIKeyNZSPIRPJMLQENB-HTQZYQBOSA-N
XLogP0.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one with MolForge

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Related Compounds

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(8aR)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
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(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
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CID 58901963
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1-[(1S,2S)-2-aminocyclohexyl]-4-chloropyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 162397801) is (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is N[C@@H]1CCCN2C(=O)CCC[C@H]12.
What is the InChIKey of (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is NZSPIRPJMLQENB-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16N2O/c10-7-3-2-6-11-8(7)4-1-5-9(11)12/h7-8H,1-6,10H2/t7-,8-/m1/s1.
What are the key properties of (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 168.24 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 162397801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).