dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate

C26H25NO4 — CID 134959828

IUPACdimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate
SMILESCOC(=O)C1=C2CN(Cc3ccccc3)CC2=C(C(=O)OC)[C@@H]2c3ccccc3C[C@H]12
InChIInChI=1S/C26H25NO4/c1-30-25(28)23-19-12-17-10-6-7-11-18(17)22(19)24(26(29)31-2)21-15-27(14-20(21)23)13-16-8-4-3-5-9-16/h3-11,19,22H,12-15H2,1-2H3/t19-,22+/m0/s1
InChIKeyHSCMXUGTRDMSBO-SIKLNZKXSA-N
MW415.49 g/mol
LogP3.41
Rot. Bonds4

About dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate

dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate (PubChem CID 134959828) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate
PubChem CID134959828
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namedimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate
SMILESCOC(=O)C1=C2CN(Cc3ccccc3)CC2=C(C(=O)OC)[C@@H]2c3ccccc3C[C@H]12
InChIInChI=1S/C26H25NO4/c1-30-25(28)23-19-12-17-10-6-7-11-18(17)22(19)24(26(29)31-2)21-15-27(14-20(21)23)13-16-8-4-3-5-9-16/h3-11,19,22H,12-15H2,1-2H3/t19-,22+/m0/s1
InChIKeyHSCMXUGTRDMSBO-SIKLNZKXSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate with MolForge

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Related Compounds

methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate
CID 134850146
Trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate
CID 134869407
Ethyl 1'-benzyl-2,3-dihydrospiro[indene-1,3'-pyrrolidine]-4'-carboxylate
CID 138757104
Ethyl 1'-benzylspiro[fluorene-9,3'-pyrrolidine]-4'-carboxylate
CID 138757158
Dimethyl 4-(diethylamino)-3-methylspiro[cyclopenta-1,3-diene-5,9'-fluorene]-1,2-dicarboxylate
CID 339819
Tetramethyl 6b-(1-pyrrolidinyl)-6b,10a-dihydro-7,8,9,10-fluoranthenetetracarboxylate
CID 11842056
Diethyl 1,11-dimethyl-8-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 56589007
Isoquinolline-7,8-dicarboxylic acid, 1,2,3,4,5,6-hexahydro-2-benzyl-6-phenyl-, dimethyl ester
CID 564064
Methyl 4-methyl-6-phenyl-7a-pyrrolidin-1-yl-1,2,3,3a-tetrahydroindene-5-carboxylate
CID 21677209
dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 14346306
methyl (3R,4S)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 57960149
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate?
The IUPAC name of dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate (CID 134959828) is dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate?
The canonical SMILES for dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate is COC(=O)C1=C2CN(Cc3ccccc3)CC2=C(C(=O)OC)[C@@H]2c3ccccc3C[C@H]12.
What is the InChIKey of dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate?
The InChIKey is HSCMXUGTRDMSBO-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H25NO4/c1-30-25(28)23-19-12-17-10-6-7-11-18(17)22(19)24(26(29)31-2)21-15-27(14-20(21)23)13-16-8-4-3-5-9-16/h3-11,19,22H,12-15H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate?
dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate is sourced from PubChem (CID 134959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).