(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole

C30H40N2 — CID 162706326

IUPAC(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
SMILESCc1ccccc1N1C(C(C)(C)C)N2C(C=CC2(c2ccccc2)C2CCCCC2)[C@@H]1C
InChIInChI=1S/C30H40N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h6,8-9,12-16,19-21,23,25,27-28H,7,10-11,17-18H2,1-5H3/t23-,27?,28?,30?/m0/s1
InChIKeyBZKVHTGNCIIQDF-SFOFDLATSA-N
MW428.66 g/mol
LogP7.29
Rot. Bonds3

About (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole

(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole (PubChem CID 162706326) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
PubChem CID162706326
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
SMILESCc1ccccc1N1C(C(C)(C)C)N2C(C=CC2(c2ccccc2)C2CCCCC2)[C@@H]1C
InChIInChI=1S/C30H40N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h6,8-9,12-16,19-21,23,25,27-28H,7,10-11,17-18H2,1-5H3/t23-,27?,28?,30?/m0/s1
InChIKeyBZKVHTGNCIIQDF-SFOFDLATSA-N
XLogP7.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706662
(1S)-5-cyclohexyl-3,5-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706264
(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706713
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
(1S)-7,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706310
(1S)-3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706534
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(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
(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-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706596

Frequently Asked Questions

What is the IUPAC name of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
The IUPAC name of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole (CID 162706326) is (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole is Cc1ccccc1N1C(C(C)(C)C)N2C(C=CC2(c2ccccc2)C2CCCCC2)[C@@H]1C.
What is the InChIKey of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
The InChIKey is BZKVHTGNCIIQDF-SFOFDLATSA-N. The full InChI is InChI=1S/C30H40N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h6,8-9,12-16,19-21,23,25,27-28H,7,10-11,17-18H2,1-5H3/t23-,27?,28?,30?/m0/s1.
What are the key properties of (1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole has a molecular weight of 428.66 g/mol, XLogP of 7.29, 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-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 162706326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).