[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol

C32H34N2O3 — CID 134998706

IUPAC[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol
SMILESCOC1=C2CN(Cc3ccccc3)C[C@@H]2[C@@](C2=NC(C)(C)CO2)(C(O)c2ccccc2)c2ccccc21
InChIInChI=1S/C32H34N2O3/c1-31(2)21-37-30(33-31)32(29(35)23-14-8-5-9-15-23)26-17-11-10-16-24(26)28(36-3)25-19-34(20-27(25)32)18-22-12-6-4-7-13-22/h4-17,27,29,35H,18-21H2,1-3H3/t27-,29?,32+/m0/s1
InChIKeyQHEOGPSEMSVHGA-SETFGOOZSA-N
MW494.64 g/mol
LogP5.37
Rot. Bonds6

About [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol

[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol (PubChem CID 134998706) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol.

Molecular Properties

Compound Name[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol
PubChem CID134998706
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol
SMILESCOC1=C2CN(Cc3ccccc3)C[C@@H]2[C@@](C2=NC(C)(C)CO2)(C(O)c2ccccc2)c2ccccc21
InChIInChI=1S/C32H34N2O3/c1-31(2)21-37-30(33-31)32(29(35)23-14-8-5-9-15-23)26-17-11-10-16-24(26)28(36-3)25-19-34(20-27(25)32)18-22-12-6-4-7-13-22/h4-17,27,29,35H,18-21H2,1-3H3/t27-,29?,32+/m0/s1
InChIKeyQHEOGPSEMSVHGA-SETFGOOZSA-N
XLogP5.37
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134858997
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one
CID 15664782
1-[(9R,10R)-10-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10-methyl-9H-phenanthren-9-yl]ethanone
CID 11823807
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl 2-(1-benzyl-4-methylidenepyrrolidin-3-yl)acetate
CID 15265293
2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101334198
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
4-acetyl-1-benzylpyrrolidin-3-one
CID 73010900
9-(1-benzylpyrrolidin-3-yl)fluoren-9-ol
CID 122392287
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol?
The IUPAC name of [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol (CID 134998706) is [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol.
What is the SMILES notation for [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol?
The canonical SMILES for [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol is COC1=C2CN(Cc3ccccc3)C[C@@H]2[C@@](C2=NC(C)(C)CO2)(C(O)c2ccccc2)c2ccccc21.
What is the InChIKey of [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol?
The InChIKey is QHEOGPSEMSVHGA-SETFGOOZSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-31(2)21-37-30(33-31)32(29(35)23-14-8-5-9-15-23)26-17-11-10-16-24(26)28(36-3)25-19-34(20-27(25)32)18-22-12-6-4-7-13-22/h4-17,27,29,35H,18-21H2,1-3H3/t27-,29?,32+/m0/s1.
What are the key properties of [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol?
[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol has a molecular weight of 494.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol is sourced from PubChem (CID 134998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).