(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

C44H45N3O2 — CID 170934814

IUPAC(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
SMILESCc1cc(Oc2cc(C3=N[C@@H]4Cc5c(cccc5C(C)(C)C)[C@@H]4O3)c(C)cc2C)cc(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1
InChIInChI=1S/C44H45N3O2/c1-25-18-29(47-38-16-15-28(43(4,5)6)21-35(38)32-13-11-17-45-41(32)47)22-30(19-25)48-39-24-33(26(2)20-27(39)3)42-46-37-23-34-31(40(37)49-42)12-10-14-36(34)44(7,8)9/h10-22,24,37,40H,23H2,1-9H3/t37-,40+/m1/s1
InChIKeyBGKALBCPCYGBHM-PJKFIHJXSA-N
MW647.86 g/mol
LogP10.93
Rot. Bonds4

About (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

(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 (PubChem CID 170934814) has the molecular formula C44H45N3O2 and a molecular weight of 647.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170934814
Molecular FormulaC44H45N3O2
Molecular Weight647.86 g/mol
Exact Mass647.35
IUPAC Name(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
SMILESCc1cc(Oc2cc(C3=N[C@@H]4Cc5c(cccc5C(C)(C)C)[C@@H]4O3)c(C)cc2C)cc(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1
InChIInChI=1S/C44H45N3O2/c1-25-18-29(47-38-16-15-28(43(4,5)6)21-35(38)32-13-11-17-45-41(32)47)22-30(19-25)48-39-24-33(26(2)20-27(39)3)42-46-37-23-34-31(40(37)49-42)12-10-14-36(34)44(7,8)9/h10-22,24,37,40H,23H2,1-9H3/t37-,40+/m1/s1
InChIKeyBGKALBCPCYGBHM-PJKFIHJXSA-N
XLogP10.93
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.86
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
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
(4R)-2-[5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4-cyclopentyl-4,5-dihydro-1,3-oxazole
CID 170932697
(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
(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)
CID 170935615
(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
(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
(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
(2S,6R)-4-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-2,6-dimethyl-3-oxa-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),4,10,12-tetraene;platinum(2+)
CID 170932547
(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole
CID 170934347

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Oc2cc(C3=N[C@@H]4Cc5c(cccc5C(C)(C)C)[C@@H]4O3)c(C)cc2C)cc(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1.
What is the InChIKey of (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?
The InChIKey is BGKALBCPCYGBHM-PJKFIHJXSA-N. The full InChI is InChI=1S/C44H45N3O2/c1-25-18-29(47-38-16-15-28(43(4,5)6)21-35(38)32-13-11-17-45-41(32)47)22-30(19-25)48-39-24-33(26(2)20-27(39)3)42-46-37-23-34-31(40(37)49-42)12-10-14-36(34)44(7,8)9/h10-22,24,37,40H,23H2,1-9H3/t37-,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.86 g/mol, XLogP of 10.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170934814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).