(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole

C47H43N3O2 — CID 170935565

IUPAC(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
SMILESCc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@H]4Cc5cc(C)c(C)cc5C[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H43N3O2/c1-28-14-15-43-41(17-28)40-13-10-16-48-45(40)50(43)37-25-36(47(4,5)6)26-39(27-37)51-38-21-34(31-11-8-7-9-12-31)20-35(22-38)46-49-42-23-32-18-29(2)30(3)19-33(32)24-44(42)52-46/h7-22,25-27,42,44H,23-24H2,1-6H3/t42-,44-/m0/s1
InChIKeyZATVHYCQBBIHGY-YMJVKMAGSA-N
MW681.88 g/mol
LogP11.17
Rot. Bonds5

About (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole

(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole (PubChem CID 170935565) has the molecular formula C47H43N3O2 and a molecular weight of 681.88 g/mol. Its IUPAC name is (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole.

Molecular Properties

Compound Name(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
PubChem CID170935565
Molecular FormulaC47H43N3O2
Molecular Weight681.88 g/mol
Exact Mass681.34
IUPAC Name(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
SMILESCc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@H]4Cc5cc(C)c(C)cc5C[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H43N3O2/c1-28-14-15-43-41(17-28)40-13-10-16-48-45(40)50(43)37-25-36(47(4,5)6)26-39(27-37)51-38-21-34(31-11-8-7-9-12-31)20-35(22-38)46-49-42-23-32-18-29(2)30(3)19-33(32)24-44(42)52-46/h7-22,25-27,42,44H,23-24H2,1-6H3/t42-,44-/m0/s1
InChIKeyZATVHYCQBBIHGY-YMJVKMAGSA-N
XLogP11.17
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole with MolForge

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Related Compounds

(3aR,6aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935023
(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,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)
CID 170935564
(3aR,7aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;platinum(2+)
CID 170933025
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934589
(4R)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-heptan-4-yl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170934841
9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
CID 155650771
(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
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)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
CID 170934376
9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole
CID 130450011
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
The IUPAC name of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole (CID 170935565) is (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole.
What is the SMILES notation for (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
The canonical SMILES for (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole is Cc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@H]4Cc5cc(C)c(C)cc5C[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
The InChIKey is ZATVHYCQBBIHGY-YMJVKMAGSA-N. The full InChI is InChI=1S/C47H43N3O2/c1-28-14-15-43-41(17-28)40-13-10-16-48-45(40)50(43)37-25-36(47(4,5)6)26-39(27-37)51-38-21-34(31-11-8-7-9-12-31)20-35(22-38)46-49-42-23-32-18-29(2)30(3)19-33(32)24-44(42)52-46/h7-22,25-27,42,44H,23-24H2,1-6H3/t42-,44-/m0/s1.
What are the key properties of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole has a molecular weight of 681.88 g/mol, XLogP of 11.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole is sourced from PubChem (CID 170935565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).