(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole

C34H42N2 — CID 162706662

IUPAC(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
SMILESCc1ccccc1N1C(C(C)(C)C)N2C(c3ccccc3C2(c2ccccc2)C2CCCCC2)[C@@H]1C
InChIInChI=1S/C34H42N2/c1-24-16-12-15-23-30(24)35-25(2)31-28-21-13-14-22-29(28)34(26-17-8-6-9-18-26,27-19-10-7-11-20-27)36(31)32(35)33(3,4)5/h6,8-9,12-18,21-23,25,27,31-32H,7,10-11,19-20H2,1-5H3/t25-,31?,32?,34?/m0/s1
InChIKeyYEKVBLJMWBPPJI-LINAHPCLSA-N
MW478.72 g/mol
LogP8.46
Rot. Bonds3

About (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole

(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole (PubChem CID 162706662) has the molecular formula C34H42N2 and a molecular weight of 478.72 g/mol. Its IUPAC name is (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
PubChem CID162706662
Molecular FormulaC34H42N2
Molecular Weight478.72 g/mol
Exact Mass478.33
IUPAC Name(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
SMILESCc1ccccc1N1C(C(C)(C)C)N2C(c3ccccc3C2(c2ccccc2)C2CCCCC2)[C@@H]1C
InChIInChI=1S/C34H42N2/c1-24-16-12-15-23-30(24)35-25(2)31-28-21-13-14-22-29(28)34(26-17-8-6-9-18-26,27-19-10-7-11-20-27)36(31)32(35)33(3,4)5/h6,8-9,12-18,21-23,25,27,31-32H,7,10-11,19-20H2,1-5H3/t25-,31?,32?,34?/m0/s1
InChIKeyYEKVBLJMWBPPJI-LINAHPCLSA-N
XLogP8.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706326
(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706102
(1S)-3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706534
(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706713
(1S)-3-cyclohexyl-1,5,5-trimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706481
(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706703
(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
(3S)-1,4-dicyclopentyl-3,4-dimethyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706306
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162705977
(1S)-5-cyclohexyl-3,5-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706264

Frequently Asked Questions

What is the IUPAC name of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The IUPAC name of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole (CID 162706662) is (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole.
What is the SMILES notation for (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The canonical SMILES for (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole is Cc1ccccc1N1C(C(C)(C)C)N2C(c3ccccc3C2(c2ccccc2)C2CCCCC2)[C@@H]1C.
What is the InChIKey of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The InChIKey is YEKVBLJMWBPPJI-LINAHPCLSA-N. The full InChI is InChI=1S/C34H42N2/c1-24-16-12-15-23-30(24)35-25(2)31-28-21-13-14-22-29(28)34(26-17-8-6-9-18-26,27-19-10-7-11-20-27)36(31)32(35)33(3,4)5/h6,8-9,12-18,21-23,25,27,31-32H,7,10-11,19-20H2,1-5H3/t25-,31?,32?,34?/m0/s1.
What are the key properties of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole has a molecular weight of 478.72 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 162706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).