[(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone

C28H35NO3 — CID 110149302

IUPAC[(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone
SMILESCOc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@H]23)cc1
InChIInChI=1S/C28H35NO3/c1-31-25-12-10-21(11-13-25)18-22-6-5-7-23-19-29(20-26(22)23)27(30)28(14-16-32-17-15-28)24-8-3-2-4-9-24/h2-4,8-13,22-23,26H,5-7,14-20H2,1H3/t22-,23-,26-/m1/s1
InChIKeyQGEQFGVCPBVYJA-JQYIIUTOSA-N
MW433.59 g/mol
LogP4.86
Rot. Bonds5

About [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone

[(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 110149302) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID110149302
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name[(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone
SMILESCOc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@H]23)cc1
InChIInChI=1S/C28H35NO3/c1-31-25-12-10-21(11-13-25)18-22-6-5-7-23-19-29(20-26(22)23)27(30)28(14-16-32-17-15-28)24-8-3-2-4-9-24/h2-4,8-13,22-23,26H,5-7,14-20H2,1H3/t22-,23-,26-/m1/s1
InChIKeyQGEQFGVCPBVYJA-JQYIIUTOSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone with MolForge

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Related Compounds

[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
CID 110138743
[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129456421
N-[(4-methoxyphenyl)methyl]-N-methyl-4-phenyloxane-4-carboxamide
CID 39909967
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 71921143
[(2S)-2-[6-(4-methoxyphenoxy)-2-pyridinyl]morpholin-4-yl]-(4-phenyloxan-4-yl)methanone
CID 124961302
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 110138732
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
4-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
CID 4250680
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 71927745
[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 47718009
4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
CID 132779506

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone (CID 110149302) is [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone is COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@H]23)cc1.
What is the InChIKey of [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is QGEQFGVCPBVYJA-JQYIIUTOSA-N. The full InChI is InChI=1S/C28H35NO3/c1-31-25-12-10-21(11-13-25)18-22-6-5-7-23-19-29(20-26(22)23)27(30)28(14-16-32-17-15-28)24-8-3-2-4-9-24/h2-4,8-13,22-23,26H,5-7,14-20H2,1H3/t22-,23-,26-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone?
[(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 433.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-4-[(4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 110149302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).