(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one

C31H33NO4 — CID 42640032

IUPAC(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
SMILESO=C1C=CC[C@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C31H33NO4/c33-30-18-10-17-27-19-29(35-21-25-13-6-2-7-14-25)31(36-22-26-15-8-3-9-16-26)28(32(27)30)23-34-20-24-11-4-1-5-12-24/h1-16,18,27-29,31H,17,19-23H2/t27-,28-,29+,31-/m0/s1
InChIKeySXFUSMLGHNGELK-AKTOALFRSA-N
MW483.61 g/mol
LogP5.30
Rot. Bonds10

About (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one

(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one (PubChem CID 42640032) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

Compound Name(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
PubChem CID42640032
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
SMILESO=C1C=CC[C@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C31H33NO4/c33-30-18-10-17-27-19-29(35-21-25-13-6-2-7-14-25)31(36-22-26-15-8-3-9-16-26)28(32(27)30)23-34-20-24-11-4-1-5-12-24/h1-16,18,27-29,31H,17,19-23H2/t27-,28-,29+,31-/m0/s1
InChIKeySXFUSMLGHNGELK-AKTOALFRSA-N
XLogP5.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
The IUPAC name of (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one (CID 42640032) is (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one.
What is the SMILES notation for (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
The canonical SMILES for (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one is O=C1C=CC[C@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12.
What is the InChIKey of (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
The InChIKey is SXFUSMLGHNGELK-AKTOALFRSA-N. The full InChI is InChI=1S/C31H33NO4/c33-30-18-10-17-27-19-29(35-21-25-13-6-2-7-14-25)31(36-22-26-15-8-3-9-16-26)28(32(27)30)23-34-20-24-11-4-1-5-12-24/h1-16,18,27-29,31H,17,19-23H2/t27-,28-,29+,31-/m0/s1.
What are the key properties of (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one has a molecular weight of 483.61 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 42640032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).