(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole

C37H46N2 — CID 162705977

IUPAC(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
SMILESCc1ccccc1N1C(c2c(C)cccc2C)N2c3ccccc3C(C3CCCCC3)(C3CCCC3)C2[C@@H]1C
InChIInChI=1S/C37H46N2/c1-25-15-8-12-23-32(25)38-28(4)35-37(30-20-9-10-21-30,29-18-6-5-7-19-29)31-22-11-13-24-33(31)39(35)36(38)34-26(2)16-14-17-27(34)3/h8,11-17,22-24,28-30,35-36H,5-7,9-10,18-21H2,1-4H3/t28-,35?,36?,37?/m0/s1
InChIKeyYNNQOJYWVJPEPN-MTLLZKSBSA-N
MW518.79 g/mol
LogP9.42
Rot. Bonds4

About (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole

(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole (PubChem CID 162705977) has the molecular formula C37H46N2 and a molecular weight of 518.79 g/mol. Its IUPAC name is (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole.

Molecular Properties

Compound Name(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
PubChem CID162705977
Molecular FormulaC37H46N2
Molecular Weight518.79 g/mol
Exact Mass518.37
IUPAC Name(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
SMILESCc1ccccc1N1C(c2c(C)cccc2C)N2c3ccccc3C(C3CCCCC3)(C3CCCC3)C2[C@@H]1C
InChIInChI=1S/C37H46N2/c1-25-15-8-12-23-32(25)38-28(4)35-37(30-20-9-10-21-30,29-18-6-5-7-19-29)31-22-11-13-24-33(31)39(35)36(38)34-26(2)16-14-17-27(34)3/h8,11-17,22-24,28-30,35-36H,5-7,9-10,18-21H2,1-4H3/t28-,35?,36?,37?/m0/s1
InChIKeyYNNQOJYWVJPEPN-MTLLZKSBSA-N
XLogP9.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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)-7,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706310
(1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole
CID 166958987
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
(1S)-3-cyclohexyl-1,5,5-trimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706481
(1S)-5-deuterio-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162705992
(4S)-1-[4-[4-[(5S)-4-cyclohexyl-2-(2,6-dimethylphenyl)-5-methyl-3-phenylimidazolidin-1-yl]-3-methylphenyl]phenyl]-2-cyclononyl-5-cyclopentyl-2-(2,6-dimethylphenyl)-4-methyl-3-(2-methylphenyl)imidazolidine
CID 166958990
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The IUPAC name of (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) is (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole.
What is the SMILES notation for (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The canonical SMILES for (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole is Cc1ccccc1N1C(c2c(C)cccc2C)N2c3ccccc3C(C3CCCCC3)(C3CCCC3)C2[C@@H]1C.
What is the InChIKey of (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The InChIKey is YNNQOJYWVJPEPN-MTLLZKSBSA-N. The full InChI is InChI=1S/C37H46N2/c1-25-15-8-12-23-32(25)38-28(4)35-37(30-20-9-10-21-30,29-18-6-5-7-19-29)31-22-11-13-24-33(31)39(35)36(38)34-26(2)16-14-17-27(34)3/h8,11-17,22-24,28-30,35-36H,5-7,9-10,18-21H2,1-4H3/t28-,35?,36?,37?/m0/s1.
What are the key properties of (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole has a molecular weight of 518.79 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole is sourced from PubChem (CID 162705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).