(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C18H25NO2 — CID 53483425

IUPAC(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESC[C@H]1C[C@H]2CCCC(=O)N2[C@H](COCc2ccccc2)C1
InChIInChI=1S/C18H25NO2/c1-14-10-16-8-5-9-18(20)19(16)17(11-14)13-21-12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3/t14-,16+,17-/m0/s1
InChIKeyFRZPSFOGJLPETI-UAGQMJEPSA-N
MW287.40 g/mol
LogP3.38
Rot. Bonds4

About (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 53483425) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID53483425
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESC[C@H]1C[C@H]2CCCC(=O)N2[C@H](COCc2ccccc2)C1
InChIInChI=1S/C18H25NO2/c1-14-10-16-8-5-9-18(20)19(16)17(11-14)13-21-12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3/t14-,16+,17-/m0/s1
InChIKeyFRZPSFOGJLPETI-UAGQMJEPSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 97367029
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Frequently Asked Questions

What is the IUPAC name of (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 53483425) is (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is C[C@H]1C[C@H]2CCCC(=O)N2[C@H](COCc2ccccc2)C1.
What is the InChIKey of (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is FRZPSFOGJLPETI-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-10-16-8-5-9-18(20)19(16)17(11-14)13-21-12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3/t14-,16+,17-/m0/s1.
What are the key properties of (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 287.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 53483425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).