(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

C45H47N3O2 — CID 170935278

IUPAC(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
SMILES[2H]C1([2H])c2c(ccc(C)c2C)[C@@]2(C)N=C(c3cc(Oc4cc(C)cc(-n5c6ccc(C(C)(C)C)cc6c6cccnc65)c4)cc(C(C)C)c3)O[C@@]12C
InChIInChI=1S/C45H47N3O2/c1-26(2)30-20-31(42-47-45(10)39-15-13-28(4)29(5)38(39)25-44(45,9)50-42)22-35(21-30)49-34-19-27(3)18-33(24-34)48-40-16-14-32(43(6,7)8)23-37(40)36-12-11-17-46-41(36)48/h11-24,26H,25H2,1-10H3/t44-,45+/m0/s1/i25D2
InChIKeyZPRQGVLGDYPMBR-APEHONCKSA-N
MW663.90 g/mol
LogP11.32
Rot. Bonds5

About (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

(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 (PubChem CID 170935278) has the molecular formula C45H47N3O2 and a molecular weight of 663.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170935278
Molecular FormulaC45H47N3O2
Molecular Weight663.90 g/mol
Exact Mass663.38
IUPAC Name(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
SMILES[2H]C1([2H])c2c(ccc(C)c2C)[C@@]2(C)N=C(c3cc(Oc4cc(C)cc(-n5c6ccc(C(C)(C)C)cc6c6cccnc65)c4)cc(C(C)C)c3)O[C@@]12C
InChIInChI=1S/C45H47N3O2/c1-26(2)30-20-31(42-47-45(10)39-15-13-28(4)29(5)38(39)25-44(45,9)50-42)22-35(21-30)49-34-19-27(3)18-33(24-34)48-40-16-14-32(43(6,7)8)23-37(40)36-12-11-17-46-41(36)48/h11-24,26H,25H2,1-10H3/t44-,45+/m0/s1/i25D2
InChIKeyZPRQGVLGDYPMBR-APEHONCKSA-N
XLogP11.32
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170935099
9-[9-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-propan-2-ylphenyl]-6-methylcarbazol-2-yl]-6-tert-butylpyrido[2,3-b]indole
CID 170935744
(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
(3aR,11bS)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(6-tert-butyl-4-methylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]phenyl]-3a,11b-dimethylphenanthro[9,10-d][1,3]oxazole
CID 170932397
6-tert-butyl-9-[3-[3-tert-butyl-5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]phenoxy]-5-methylphenyl]pyrido[2,3-b]indole
CID 170932781
(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
6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole
CID 170933562
(4R)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170935937
(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole
CID 170932465
(3aR,8bS)-5-tert-butyl-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole
CID 170934814
(4R)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 170933904
(3aS,8bR)-2-[3-[3-(7-tert-butylpyrido[3,2-b][1,4]benzothiazin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-propan-2-ylbenzene-2-id-1-yl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170933878

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])c2c(ccc(C)c2C)[C@@]2(C)N=C(c3cc(Oc4cc(C)cc(-n5c6ccc(C(C)(C)C)cc6c6cccnc65)c4)cc(C(C)C)c3)O[C@@]12C.
What is the InChIKey of (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?
The InChIKey is ZPRQGVLGDYPMBR-APEHONCKSA-N. The full InChI is InChI=1S/C45H47N3O2/c1-26(2)30-20-31(42-47-45(10)39-15-13-28(4)29(5)38(39)25-44(45,9)50-42)22-35(21-30)49-34-19-27(3)18-33(24-34)48-40-16-14-32(43(6,7)8)23-37(40)36-12-11-17-46-41(36)48/h11-24,26H,25H2,1-10H3/t44-,45+/m0/s1/i25D2.
What are the key properties of (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?
(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 has a molecular weight of 663.90 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170935278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).