methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate

C27H25NO3 — CID 162400864

IUPACmethyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](c1ccccc1)C1CN(Cc3ccccc3)C(=O)C1C2
InChIInChI=1S/C27H25NO3/c1-31-27(30)21-13-12-20-14-23-24(25(22(20)15-21)19-10-6-3-7-11-19)17-28(26(23)29)16-18-8-4-2-5-9-18/h2-13,15,23-25H,14,16-17H2,1H3/t23?,24?,25-/m1/s1
InChIKeyLMIHVKRNEOBDGY-DDJHWDJXSA-N
MW411.50 g/mol
LogP4.44
Rot. Bonds4

About methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate

methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate (PubChem CID 162400864) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate
PubChem CID162400864
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](c1ccccc1)C1CN(Cc3ccccc3)C(=O)C1C2
InChIInChI=1S/C27H25NO3/c1-31-27(30)21-13-12-20-14-23-24(25(22(20)15-21)19-10-6-3-7-11-19)17-28(26(23)29)16-18-8-4-2-5-9-18/h2-13,15,23-25H,14,16-17H2,1H3/t23?,24?,25-/m1/s1
InChIKeyLMIHVKRNEOBDGY-DDJHWDJXSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
Ethyl-{1-[(3S,4S)-1-(naphthalene-1-carbonyl)-4-phenyl-pyrrolidin-3-ylmethyl]-piperidin-4-yl}-carbamic acid benzyl ester
CID 44325542
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
MS-2764
CID 3796131
Isoindolinone scaffold, 13
CID 16090434
methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
Methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
CID 127035947
methyl 3-[(3S,4S)-1-benzyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-3-yl]benzoate
CID 489834

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate?
The IUPAC name of methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate (CID 162400864) is methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate.
What is the SMILES notation for methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate?
The canonical SMILES for methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate is COC(=O)c1ccc2c(c1)[C@@H](c1ccccc1)C1CN(Cc3ccccc3)C(=O)C1C2.
What is the InChIKey of methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate?
The InChIKey is LMIHVKRNEOBDGY-DDJHWDJXSA-N. The full InChI is InChI=1S/C27H25NO3/c1-31-27(30)21-13-12-20-14-23-24(25(22(20)15-21)19-10-6-3-7-11-19)17-28(26(23)29)16-18-8-4-2-5-9-18/h2-13,15,23-25H,14,16-17H2,1H3/t23?,24?,25-/m1/s1.
What are the key properties of methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate?
methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate is sourced from PubChem (CID 162400864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).