1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one

C29H35NO4 — CID 135020286

IUPAC1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1[C@H](O[C@H](C(=O)c2ccccc2)c2ccccc2)[C@@H](C)CC2=NCCC[C@H]21
InChIInChI=1S/C29H35NO4/c1-20-18-26-24(14-9-16-30-26)25(19-23(31)15-17-33-2)28(20)34-29(22-12-7-4-8-13-22)27(32)21-10-5-3-6-11-21/h3-8,10-13,20,24-25,28-29H,9,14-19H2,1-2H3/t20-,24-,25-,28+,29-/m0/s1
InChIKeyYLMKMGXFRLWRFP-GTQLXTCISA-N
MW461.60 g/mol
LogP5.50
Rot. Bonds10

About 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one

1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one (PubChem CID 135020286) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one
PubChem CID135020286
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1[C@H](O[C@H](C(=O)c2ccccc2)c2ccccc2)[C@@H](C)CC2=NCCC[C@H]21
InChIInChI=1S/C29H35NO4/c1-20-18-26-24(14-9-16-30-26)25(19-23(31)15-17-33-2)28(20)34-29(22-12-7-4-8-13-22)27(32)21-10-5-3-6-11-21/h3-8,10-13,20,24-25,28-29H,9,14-19H2,1-2H3/t20-,24-,25-,28+,29-/m0/s1
InChIKeyYLMKMGXFRLWRFP-GTQLXTCISA-N
XLogP5.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one?
The IUPAC name of 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one (CID 135020286) is 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one.
What is the SMILES notation for 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one?
The canonical SMILES for 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one is COCCC(=O)C[C@@H]1[C@H](O[C@H](C(=O)c2ccccc2)c2ccccc2)[C@@H](C)CC2=NCCC[C@H]21.
What is the InChIKey of 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one?
The InChIKey is YLMKMGXFRLWRFP-GTQLXTCISA-N. The full InChI is InChI=1S/C29H35NO4/c1-20-18-26-24(14-9-16-30-26)25(19-23(31)15-17-33-2)28(20)34-29(22-12-7-4-8-13-22)27(32)21-10-5-3-6-11-21/h3-8,10-13,20,24-25,28-29H,9,14-19H2,1-2H3/t20-,24-,25-,28+,29-/m0/s1.
What are the key properties of 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one?
1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one has a molecular weight of 461.60 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,5S,6R,7S)-7-methyl-6-[(1S)-2-oxo-1,2-diphenylethoxy]-2,3,4,4a,5,6,7,8-octahydroquinolin-5-yl]-4-methoxybutan-2-one is sourced from PubChem (CID 135020286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).