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

C17H19NO2 — CID 11369227

IUPAC(1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one
SMILESO=C1C=C[C@H](COCc2ccccc2)[C@H]2CC=CCN12
InChIInChI=1S/C17H19NO2/c19-17-10-9-15(16-8-4-5-11-18(16)17)13-20-12-14-6-2-1-3-7-14/h1-7,9-10,15-16H,8,11-13H2/t15-,16-/m1/s1
InChIKeyYCQRIYFUBXZLTG-HZPDHXFCSA-N
MW269.34 g/mol
LogP2.55
Rot. Bonds4

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

(1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one (PubChem CID 11369227) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name(1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one
PubChem CID11369227
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one
SMILESO=C1C=C[C@H](COCc2ccccc2)[C@H]2CC=CCN12
InChIInChI=1S/C17H19NO2/c19-17-10-9-15(16-8-4-5-11-18(16)17)13-20-12-14-6-2-1-3-7-14/h1-7,9-10,15-16H,8,11-13H2/t15-,16-/m1/s1
InChIKeyYCQRIYFUBXZLTG-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
The IUPAC name of (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one (CID 11369227) is (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one.
What is the SMILES notation for (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
The canonical SMILES for (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one is O=C1C=C[C@H](COCc2ccccc2)[C@H]2CC=CCN12.
What is the InChIKey of (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
The InChIKey is YCQRIYFUBXZLTG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H19NO2/c19-17-10-9-15(16-8-4-5-11-18(16)17)13-20-12-14-6-2-1-3-7-14/h1-7,9-10,15-16H,8,11-13H2/t15-,16-/m1/s1.
What are the key properties of (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one?
(1S,9aR)-1-(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 (1S,9aR)-1-(phenylmethoxymethyl)-1,6,9,9a-tetrahydroquinolizin-4-one is sourced from PubChem (CID 11369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).