(9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one

C17H19NO2 — CID 11471196

IUPAC(9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one
SMILESO=C1C=CC[C@@H]2[C@@H](COCc3ccccc3)C=CCN12
InChIInChI=1S/C17H19NO2/c19-17-10-4-9-16-15(8-5-11-18(16)17)13-20-12-14-6-2-1-3-7-14/h1-8,10,15-16H,9,11-13H2/t15-,16-/m1/s1
InChIKeyMPJOXNIUQDRAPG-HZPDHXFCSA-N
MW269.34 g/mol
LogP2.55
Rot. Bonds4

About (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one

(9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one (PubChem CID 11471196) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name(9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one
PubChem CID11471196
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one
SMILESO=C1C=CC[C@@H]2[C@@H](COCc3ccccc3)C=CCN12
InChIInChI=1S/C17H19NO2/c19-17-10-4-9-16-15(8-5-11-18(16)17)13-20-12-14-6-2-1-3-7-14/h1-8,10,15-16H,9,11-13H2/t15-,16-/m1/s1
InChIKeyMPJOXNIUQDRAPG-HZPDHXFCSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
The IUPAC name of (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one (CID 11471196) is (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one.
What is the SMILES notation for (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
The canonical SMILES for (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one is O=C1C=CC[C@@H]2[C@@H](COCc3ccccc3)C=CCN12.
What is the InChIKey of (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
The InChIKey is MPJOXNIUQDRAPG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H19NO2/c19-17-10-4-9-16-15(8-5-11-18(16)17)13-20-12-14-6-2-1-3-7-14/h1-8,10,15-16H,9,11-13H2/t15-,16-/m1/s1.
What are the key properties of (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
(9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one has a molecular weight of 269.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,9aR)-9-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one is sourced from PubChem (CID 11471196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).