(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole

C31H30N2 — CID 162706703

IUPAC(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
SMILES[2H]C([2H])([2H])C1N(c2ccccc2C)[C@@H](C)C2c3ccccc3C(c3ccccc3)(c3ccccc3)N21
InChIInChI=1S/C31H30N2/c1-22-14-10-13-21-29(22)32-23(2)30-27-19-11-12-20-28(27)31(33(30)24(32)3,25-15-6-4-7-16-25)26-17-8-5-9-18-26/h4-21,23-24,30H,1-3H3/t23-,24?,30?/m0/s1/i3D3
InChIKeyWQBDPNRKOSBTBX-XYDWAKGQSA-N
MW433.61 g/mol
LogP6.90
Rot. Bonds4

About (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole

(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole (PubChem CID 162706703) has the molecular formula C31H30N2 and a molecular weight of 433.61 g/mol. Its IUPAC name is (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
PubChem CID162706703
Molecular FormulaC31H30N2
Molecular Weight433.61 g/mol
Exact Mass433.26
IUPAC Name(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
SMILES[2H]C([2H])([2H])C1N(c2ccccc2C)[C@@H](C)C2c3ccccc3C(c3ccccc3)(c3ccccc3)N21
InChIInChI=1S/C31H30N2/c1-22-14-10-13-21-29(22)32-23(2)30-27-19-11-12-20-28(27)31(33(30)24(32)3,25-15-6-4-7-16-25)26-17-8-5-9-18-26/h4-21,23-24,30H,1-3H3/t23-,24?,30?/m0/s1/i3D3
InChIKeyWQBDPNRKOSBTBX-XYDWAKGQSA-N
XLogP6.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-methyl-1-(2-methylphenyl)-3,4-diphenyl-2-(trideuteriomethyl)imidazolidine
CID 162706060
(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706662
(1S)-3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706534
(1S)-3-cyclohexyl-1,5,5-trimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706481
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(1S)-1,3-dimethyl-2-(2-methylphenyl)-7,7-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706504
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
(1S)-5-deuterio-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162705992
(5S)-4-cyclopentyl-2,5-dimethyl-1-(2-methylphenyl)-3-phenylimidazolidine
CID 162706558
(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706362
(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706557
(2S,6R)-2,6-dimethyl-1-(2-methylphenyl)piperazine
CID 27311881

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The IUPAC name of (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole (CID 162706703) is (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole.
What is the SMILES notation for (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The canonical SMILES for (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole is [2H]C([2H])([2H])C1N(c2ccccc2C)[C@@H](C)C2c3ccccc3C(c3ccccc3)(c3ccccc3)N21.
What is the InChIKey of (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The InChIKey is WQBDPNRKOSBTBX-XYDWAKGQSA-N. The full InChI is InChI=1S/C31H30N2/c1-22-14-10-13-21-29(22)32-23(2)30-27-19-11-12-20-28(27)31(33(30)24(32)3,25-15-6-4-7-16-25)26-17-8-5-9-18-26/h4-21,23-24,30H,1-3H3/t23-,24?,30?/m0/s1/i3D3.
What are the key properties of (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole has a molecular weight of 433.61 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 162706703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).