1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one

C39H43NO5 — CID 177444812

IUPAC1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one
SMILESCCCC(=O)C1N2CC(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@]12COCc1ccccc1
InChIInChI=1S/C39H43NO5/c1-2-15-34(41)37-39(29-42-25-30-16-7-3-8-17-30)38(45-28-33-22-13-6-14-23-33)36(44-27-32-20-11-5-12-21-32)35(24-40(37)39)43-26-31-18-9-4-10-19-31/h3-14,16-23,35-38H,2,15,24-29H2,1H3/t35?,36-,37?,38+,39+,40?/m1/s1
InChIKeyGCNXNKXAVRIGHO-MHZFCGOLSA-N
MW605.78 g/mol
LogP6.77
Rot. Bonds16

About 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one

1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one (PubChem CID 177444812) has the molecular formula C39H43NO5 and a molecular weight of 605.78 g/mol. Its IUPAC name is 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one
PubChem CID177444812
Molecular FormulaC39H43NO5
Molecular Weight605.78 g/mol
Exact Mass605.31
IUPAC Name1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one
SMILESCCCC(=O)C1N2CC(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@]12COCc1ccccc1
InChIInChI=1S/C39H43NO5/c1-2-15-34(41)37-39(29-42-25-30-16-7-3-8-17-30)38(45-28-33-22-13-6-14-23-33)36(44-27-32-20-11-5-12-21-32)35(24-40(37)39)43-26-31-18-9-4-10-19-31/h3-14,16-23,35-38H,2,15,24-29H2,1H3/t35?,36-,37?,38+,39+,40?/m1/s1
InChIKeyGCNXNKXAVRIGHO-MHZFCGOLSA-N
XLogP6.77
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one with MolForge

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Related Compounds

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(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 14427833
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
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CID 155286505
3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid
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benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
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(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(trimethylsilylmethyl)piperidin-3-ol
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(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one?
The IUPAC name of 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one (CID 177444812) is 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one.
What is the SMILES notation for 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one?
The canonical SMILES for 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one is CCCC(=O)C1N2CC(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@]12COCc1ccccc1.
What is the InChIKey of 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one?
The InChIKey is GCNXNKXAVRIGHO-MHZFCGOLSA-N. The full InChI is InChI=1S/C39H43NO5/c1-2-15-34(41)37-39(29-42-25-30-16-7-3-8-17-30)38(45-28-33-22-13-6-14-23-33)36(44-27-32-20-11-5-12-21-32)35(24-40(37)39)43-26-31-18-9-4-10-19-31/h3-14,16-23,35-38H,2,15,24-29H2,1H3/t35?,36-,37?,38+,39+,40?/m1/s1.
What are the key properties of 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one?
1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one has a molecular weight of 605.78 g/mol, XLogP of 6.77, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one is sourced from PubChem (CID 177444812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).