(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol

C47H53N3O2 — CID 176815455

IUPAC(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol
SMILESCC(C)(C)c1ccc(-n2c(C3=C[C@H](C(C)(C)C)C[C@H](C(C)(C)C)[C@@H]3O)nc3c(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)cccc32)cc1
InChIInChI=1S/C47H53N3O2/c1-45(2,3)31-20-22-33(23-21-31)50-38-19-13-18-34(40(38)48-43(50)36-26-32(46(4,5)6)27-37(42(36)51)47(7,8)9)28-15-12-16-30(24-28)44-49-41-35-17-11-10-14-29(35)25-39(41)52-44/h10-24,26,32,37,39,41-42,51H,25,27H2,1-9H3/t32-,37-,39+,41-,42+/m0/s1
InChIKeyLWRHKNZAONWLSM-PMPCRMDASA-N
MW691.96 g/mol
LogP10.91
Rot. Bonds4

About (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol

(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol (PubChem CID 176815455) has the molecular formula C47H53N3O2 and a molecular weight of 691.96 g/mol. Its IUPAC name is (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol
PubChem CID176815455
Molecular FormulaC47H53N3O2
Molecular Weight691.96 g/mol
Exact Mass691.41
IUPAC Name(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol
SMILESCC(C)(C)c1ccc(-n2c(C3=C[C@H](C(C)(C)C)C[C@H](C(C)(C)C)[C@@H]3O)nc3c(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)cccc32)cc1
InChIInChI=1S/C47H53N3O2/c1-45(2,3)31-20-22-33(23-21-31)50-38-19-13-18-34(40(38)48-43(50)36-26-32(46(4,5)6)27-37(42(36)51)47(7,8)9)28-15-12-16-30(24-28)44-49-41-35-17-11-10-14-29(35)25-39(41)52-44/h10-24,26,32,37,39,41-42,51H,25,27H2,1-9H3/t32-,37-,39+,41-,42+/m0/s1
InChIKeyLWRHKNZAONWLSM-PMPCRMDASA-N
XLogP10.91
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S,6S)-2-[4-[3-[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]benzene-2-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol;platinum
CID 176815333
2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol
CID 176815404
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
CID 177111005
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
CID 177110668
5-tert-butyl-3-[4-[3-(5-methyl-4-phenyl-2-pyridinyl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]pyridin-2-ol
CID 140865377
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
CID 177110975
2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
CID 177110929
2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110848
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
CID 164713072
2-[4-[3-(3,5-ditert-butylphenyl)-5-(5-trimethylsilyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 140833081
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
CID 177110365

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol (CID 176815455) is (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol is CC(C)(C)c1ccc(-n2c(C3=C[C@H](C(C)(C)C)C[C@H](C(C)(C)C)[C@@H]3O)nc3c(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)cccc32)cc1.
What is the InChIKey of (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol?
The InChIKey is LWRHKNZAONWLSM-PMPCRMDASA-N. The full InChI is InChI=1S/C47H53N3O2/c1-45(2,3)31-20-22-33(23-21-31)50-38-19-13-18-34(40(38)48-43(50)36-26-32(46(4,5)6)27-37(42(36)51)47(7,8)9)28-15-12-16-30(24-28)44-49-41-35-17-11-10-14-29(35)25-39(41)52-44/h10-24,26,32,37,39,41-42,51H,25,27H2,1-9H3/t32-,37-,39+,41-,42+/m0/s1.
What are the key properties of (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol?
(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol has a molecular weight of 691.96 g/mol, XLogP of 10.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol is sourced from PubChem (CID 176815455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).