4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

C16H21NO3 — CID 22709018

IUPAC4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCOc1ccc(C2CC(=O)CC3CCCCN32)cc1O
InChIInChI=1S/C16H21NO3/c1-20-16-6-5-11(8-15(16)19)14-10-13(18)9-12-4-2-3-7-17(12)14/h5-6,8,12,14,19H,2-4,7,9-10H2,1H3
InChIKeySRWQJNXCSFVCSK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.66
Rot. Bonds2

About 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (PubChem CID 22709018) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
PubChem CID22709018
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCOc1ccc(C2CC(=O)CC3CCCCN32)cc1O
InChIInChI=1S/C16H21NO3/c1-20-16-6-5-11(8-15(16)19)14-10-13(18)9-12-4-2-3-7-17(12)14/h5-6,8,12,14,19H,2-4,7,9-10H2,1H3
InChIKeySRWQJNXCSFVCSK-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (CID 22709018) is 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is COc1ccc(C2CC(=O)CC3CCCCN32)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The InChIKey is SRWQJNXCSFVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-16-6-5-11(8-15(16)19)14-10-13(18)9-12-4-2-3-7-17(12)14/h5-6,8,12,14,19H,2-4,7,9-10H2,1H3.
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is sourced from PubChem (CID 22709018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).