4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate

C27H29NO7 — CID 132537028

IUPAC4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(C(=O)OC)ccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C27H29NO7/c1-4-34-25(31)27(26(32)35-5-2)21-14-19(24(30)33-3)12-11-18(21)13-20-16-28(23(29)22(20)27)15-17-9-7-6-8-10-17/h6-12,14,20,22H,4-5,13,15-16H2,1-3H3/t20-,22+/m1/s1
InChIKeyCSBIDQXJSPBYTB-IRLDBZIGSA-N
MW479.53 g/mol
LogP2.67
Rot. Bonds7

About 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate

4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate (PubChem CID 132537028) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate.

Molecular Properties

Compound Name4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate
PubChem CID132537028
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(C(=O)OC)ccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C27H29NO7/c1-4-34-25(31)27(26(32)35-5-2)21-14-19(24(30)33-3)12-11-18(21)13-20-16-28(23(29)22(20)27)15-17-9-7-6-8-10-17/h6-12,14,20,22H,4-5,13,15-16H2,1-3H3/t20-,22+/m1/s1
InChIKeyCSBIDQXJSPBYTB-IRLDBZIGSA-N
XLogP2.67
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate 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

Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
Methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
CID 45484197
Ethyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 747076
3-[(4-Tert-butylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one
CID 16090414
(4-Methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2540463
Methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738696
methyl (2S)-3-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxy-2-methylpropanoate
CID 44417663
methyl 1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylate
CID 45647236
diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate
CID 155513784
diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
CID 162400619
Ethyl 4-[6-(1,3-dioxoisoindol-2-yl)-1,1-difluorohexyl]benzoate
CID 177849938

Frequently Asked Questions

What is the IUPAC name of 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate?
The IUPAC name of 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate (CID 132537028) is 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate.
What is the SMILES notation for 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate?
The canonical SMILES for 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate is CCOC(=O)C1(C(=O)OCC)c2cc(C(=O)OC)ccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate?
The InChIKey is CSBIDQXJSPBYTB-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H29NO7/c1-4-34-25(31)27(26(32)35-5-2)21-14-19(24(30)33-3)12-11-18(21)13-20-16-28(23(29)22(20)27)15-17-9-7-6-8-10-17/h6-12,14,20,22H,4-5,13,15-16H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate?
4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate has a molecular weight of 479.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,4-O'-diethyl 6-O-methyl (3aR,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4,6-tricarboxylate is sourced from PubChem (CID 132537028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).