(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C30H33NO4 — CID 10838152

IUPAC(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)CN12
InChIInChI=1S/C30H33NO4/c32-28-18-10-17-26-29(34-21-24-13-6-2-7-14-24)30(35-22-25-15-8-3-9-16-25)27(19-31(26)28)33-20-23-11-4-1-5-12-23/h1-9,11-16,26-27,29-30H,10,17-22H2/t26-,27?,29-,30-/m1/s1
InChIKeyGCOUNIJNRLJDBH-QFMRDJFXSA-N
MW471.60 g/mol
LogP5.14
Rot. Bonds9

About (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 10838152) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID10838152
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)CN12
InChIInChI=1S/C30H33NO4/c32-28-18-10-17-26-29(34-21-24-13-6-2-7-14-24)30(35-22-25-15-8-3-9-16-25)27(19-31(26)28)33-20-23-11-4-1-5-12-23/h1-9,11-16,26-27,29-30H,10,17-22H2/t26-,27?,29-,30-/m1/s1
InChIKeyGCOUNIJNRLJDBH-QFMRDJFXSA-N
XLogP5.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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13,14-Dibenzyloxymatrine
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[4-(1,1-Difluoroethyl)cyclohexyl]-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
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[4-(Trifluoromethyl)cyclohexyl]-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
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2-Cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
CID 157039129
[4-(Difluoromethyl)cyclohexyl]-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
CID 157039212
[4-(1,1-difluoroethyl)cyclohexyl]-[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
CID 170319478
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CID 170319481
[4-(trifluoromethyl)cyclohexyl]-[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
CID 175865958
cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 175865979
(3S,4S,4aR)-4-benzhydryloxy-3-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
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8-Methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 10838152) is (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1CCC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)CN12.
What is the InChIKey of (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is GCOUNIJNRLJDBH-QFMRDJFXSA-N. The full InChI is InChI=1S/C30H33NO4/c32-28-18-10-17-26-29(34-21-24-13-6-2-7-14-24)30(35-22-25-15-8-3-9-16-25)27(19-31(26)28)33-20-23-11-4-1-5-12-23/h1-9,11-16,26-27,29-30H,10,17-22H2/t26-,27?,29-,30-/m1/s1.
What are the key properties of (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 471.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 10838152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).