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

C28H36N2 — CID 162706362

IUPAC(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
SMILES[2H]C1N(c2ccccc2C)[C@@H](C)C2c3ccccc3C(C3CCCC3)(C3CCCC3)N21
InChIInChI=1S/C28H36N2/c1-20-11-3-10-18-26(20)29-19-30-27(21(29)2)24-16-8-9-17-25(24)28(30,22-12-4-5-13-22)23-14-6-7-15-23/h3,8-11,16-18,21-23,27H,4-7,12-15,19H2,1-2H3/t21-,27?/m0/s1/i19D/t19?,21-,27?
InChIKeyZHNKTJWWFPKPJE-ZWCYJLHFSA-N
MW401.62 g/mol
LogP6.79
Rot. Bonds3

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

(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole (PubChem CID 162706362) has the molecular formula C28H36N2 and a molecular weight of 401.62 g/mol. Its IUPAC name is (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
PubChem CID162706362
Molecular FormulaC28H36N2
Molecular Weight401.62 g/mol
Exact Mass401.29
IUPAC Name(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
SMILES[2H]C1N(c2ccccc2C)[C@@H](C)C2c3ccccc3C(C3CCCC3)(C3CCCC3)N21
InChIInChI=1S/C28H36N2/c1-20-11-3-10-18-26(20)29-19-30-27(21(29)2)24-16-8-9-17-25(24)28(30,22-12-4-5-13-22)23-14-6-7-15-23/h3,8-11,16-18,21-23,27H,4-7,12-15,19H2,1-2H3/t21-,27?/m0/s1/i19D/t19?,21-,27?
InChIKeyZHNKTJWWFPKPJE-ZWCYJLHFSA-N
XLogP6.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-1-cyclopentyl-2-deuterio-4,5-dimethyl-3-(2-methylphenyl)imidazolidine
CID 162706573
(4S)-2-deuterio-1,4,5-trimethyl-3-(2-methylphenyl)imidazolidine
CID 162706210
(4S)-5-cyclohexyl-2-deuterio-1,4-dimethyl-3-(2-methylphenyl)imidazolidine
CID 162706019
(4S)-1,5-dicyclopentyl-2-deuterio-4-methyl-3-(2-methylphenyl)imidazolidine
CID 162706297
(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-1,5,5-trimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706481
(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
(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706557
(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706713
(3S)-1,4-dicyclopentyl-3,4-dimethyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706306
(1S)-3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706534
(1S)-1-methyl-2-(2-methylphenyl)-5,5-diphenyl-3-(trideuteriomethyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706703

Frequently Asked Questions

What is the IUPAC name of (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The IUPAC name of (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole (CID 162706362) is (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole.
What is the SMILES notation for (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The canonical SMILES for (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole is [2H]C1N(c2ccccc2C)[C@@H](C)C2c3ccccc3C(C3CCCC3)(C3CCCC3)N21.
What is the InChIKey of (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
The InChIKey is ZHNKTJWWFPKPJE-ZWCYJLHFSA-N. The full InChI is InChI=1S/C28H36N2/c1-20-11-3-10-18-26(20)29-19-30-27(21(29)2)24-16-8-9-17-25(24)28(30,22-12-4-5-13-22)23-14-6-7-15-23/h3,8-11,16-18,21-23,27H,4-7,12-15,19H2,1-2H3/t21-,27?/m0/s1/i19D/t19?,21-,27?.
What are the key properties of (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole?
(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole has a molecular weight of 401.62 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 162706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).