(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

C40H39N3O2 — CID 170933904

IUPAC(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
SMILESCc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@H](C(C)C)CO3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H39N3O2/c1-25(2)36-24-44-39(42-36)29-18-28(27-11-8-7-9-12-27)19-32(20-29)45-33-22-30(40(4,5)6)21-31(23-33)43-37-15-14-26(3)17-35(37)34-13-10-16-41-38(34)43/h7-23,25,36H,24H2,1-6H3/t36-/m0/s1
InChIKeyVQMMZMFMSUQYRD-BHVANESWSA-N
MW593.77 g/mol
LogP10.05
Rot. Bonds6

About (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

(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 (PubChem CID 170933904) has the molecular formula C40H39N3O2 and a molecular weight of 593.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170933904
Molecular FormulaC40H39N3O2
Molecular Weight593.77 g/mol
Exact Mass593.30
IUPAC Name(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
SMILESCc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@H](C(C)C)CO3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H39N3O2/c1-25(2)36-24-44-39(42-36)29-18-28(27-11-8-7-9-12-27)19-32(20-29)45-33-22-30(40(4,5)6)21-31(23-33)43-37-15-14-26(3)17-35(37)34-13-10-16-41-38(34)43/h7-23,25,36H,24H2,1-6H3/t36-/m0/s1
InChIKeyVQMMZMFMSUQYRD-BHVANESWSA-N
XLogP10.05
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(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
(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
(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
(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
9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
CID 155650771
(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
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
(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
9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole
CID 130450011
(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
N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine
CID 170932734

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@H](C(C)C)CO3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of (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?
The InChIKey is VQMMZMFMSUQYRD-BHVANESWSA-N. The full InChI is InChI=1S/C40H39N3O2/c1-25(2)36-24-44-39(42-36)29-18-28(27-11-8-7-9-12-27)19-32(20-29)45-33-22-30(40(4,5)6)21-31(23-33)43-37-15-14-26(3)17-35(37)34-13-10-16-41-38(34)43/h7-23,25,36H,24H2,1-6H3/t36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.77 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170933904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).