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

C25H31NO5 — CID 123265602

IUPAC9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCOCC1C(OCc2ccccc2)C(OCc2ccccc2)C(O)C2CC(=O)CCN21
InChIInChI=1S/C25H31NO5/c1-29-17-22-24(30-15-18-8-4-2-5-9-18)25(31-16-19-10-6-3-7-11-19)23(28)21-14-20(27)12-13-26(21)22/h2-11,21-25,28H,12-17H2,1H3
InChIKeyRPNUWARFIQXEON-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.58
Rot. Bonds8

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

9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (PubChem CID 123265602) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.

Molecular Properties

Compound Name9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
PubChem CID123265602
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCOCC1C(OCc2ccccc2)C(OCc2ccccc2)C(O)C2CC(=O)CCN21
InChIInChI=1S/C25H31NO5/c1-29-17-22-24(30-15-18-8-4-2-5-9-18)25(31-16-19-10-6-3-7-11-19)23(28)21-14-20(27)12-13-26(21)22/h2-11,21-25,28H,12-17H2,1H3
InChIKeyRPNUWARFIQXEON-UHFFFAOYSA-N
XLogP2.58
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The IUPAC name of 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (CID 123265602) is 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.
What is the SMILES notation for 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The canonical SMILES for 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is COCC1C(OCc2ccccc2)C(OCc2ccccc2)C(O)C2CC(=O)CCN21.
What is the InChIKey of 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The InChIKey is RPNUWARFIQXEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-29-17-22-24(30-15-18-8-4-2-5-9-18)25(31-16-19-10-6-3-7-11-19)23(28)21-14-20(27)12-13-26(21)22/h2-11,21-25,28H,12-17H2,1H3.
What are the key properties of 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one has a molecular weight of 425.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is sourced from PubChem (CID 123265602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).