(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole

C47H51N3O2 — CID 170935186

IUPAC(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole
SMILES[2H]C1([2H])c2c(ccc(C)c2C)[C@]2(C)OC(c3cc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)cc(C(C)C)c3)=N[C@]12C
InChIInChI=1S/C47H51N3O2/c1-28(2)31-22-32(43-49-46(10)27-36-30(4)29(3)16-18-37(36)47(46,11)52-43)24-35(23-31)51-34-17-19-39-41(26-34)50(40-15-13-12-14-38(40)45(39,8)9)42-25-33(20-21-48-42)44(5,6)7/h12-26,28H,27H2,1-11H3/t46-,47+/m1/s1/i27D2
InChIKeyXLSAQHUWLZZXTP-HZXNNSEZSA-N
MW691.96 g/mol
LogP12.03
Rot. Bonds5

About (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole

(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole (PubChem CID 170935186) has the molecular formula C47H51N3O2 and a molecular weight of 691.96 g/mol. Its IUPAC name is (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole
PubChem CID170935186
Molecular FormulaC47H51N3O2
Molecular Weight691.96 g/mol
Exact Mass691.41
IUPAC Name(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole
SMILES[2H]C1([2H])c2c(ccc(C)c2C)[C@]2(C)OC(c3cc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)cc(C(C)C)c3)=N[C@]12C
InChIInChI=1S/C47H51N3O2/c1-28(2)31-22-32(43-49-46(10)27-36-30(4)29(3)16-18-37(36)47(46,11)52-43)24-35(23-31)51-34-17-19-39-41(26-34)50(40-15-13-12-14-38(40)45(39,8)9)42-25-33(20-21-48-42)44(5,6)7/h12-26,28H,27H2,1-11H3/t46-,47+/m1/s1/i27D2
InChIKeyXLSAQHUWLZZXTP-HZXNNSEZSA-N
XLogP12.03
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole 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

(4R)-4-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4-methyl-5H-1,3-oxazole
CID 170934988
(2R,6S)-4-[2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-4-pyridinyl]-2,6,9,10-tetramethyl-5-oxa-3,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),3,8,10-tetraene
CID 170934286
(2S,6R)-4-[3-[[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethyl-4H-acridin-4-id-3-yl]oxy]-5-propan-2-ylbenzene-2-id-1-yl]-2,6-dimethyl-3-oxa-5-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),4,8,10,12,14,16-heptaene;platinum(2+)
CID 170934809
(3aS,11bR)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-methylphenyl]-5,6,7,8,9,10-hexamethyl-3-(2,3,4,5,6-pentamethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole
CID 170935223
(4R)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4-cyclohexyl-4,5-dihydro-1,3-oxazole
CID 170932670
(3aS,11bR)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-5,7,8-trimethyl-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole
CID 170933498
(3aS,8bR)-2-[3-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole
CID 170935278
(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
CID 170932639
10-(4-tert-butyl-2-pyridinyl)-3-[2-tert-butyl-4-(2,4,6-trimethylphenyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9,9-dimethylacridine
CID 176783350
(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
CID 170933157
[1-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-10'-(3,4,5-trimethylphenyl)-9,9'-spirobi[acridine]-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 168796671
(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-propan-2-ylbenzene-2-id-1-yl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170935562

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole (CID 170935186) is (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole is [2H]C1([2H])c2c(ccc(C)c2C)[C@]2(C)OC(c3cc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)cc(C(C)C)c3)=N[C@]12C.
What is the InChIKey of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole?
The InChIKey is XLSAQHUWLZZXTP-HZXNNSEZSA-N. The full InChI is InChI=1S/C47H51N3O2/c1-28(2)31-22-32(43-49-46(10)27-36-30(4)29(3)16-18-37(36)47(46,11)52-43)24-35(23-31)51-34-17-19-39-41(26-34)50(40-15-13-12-14-38(40)45(39,8)9)42-25-33(20-21-48-42)44(5,6)7/h12-26,28H,27H2,1-11H3/t46-,47+/m1/s1/i27D2.
What are the key properties of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole?
(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole has a molecular weight of 691.96 g/mol, XLogP of 12.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole is sourced from PubChem (CID 170935186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).