(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

C40H37N3O2 — CID 170935023

IUPAC(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
SMILESCc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@@H]4CCC[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H37N3O2/c1-25-15-16-36-34(18-25)33-12-9-17-41-38(33)43(36)30-22-29(40(2,3)4)23-32(24-30)44-31-20-27(26-10-6-5-7-11-26)19-28(21-31)39-42-35-13-8-14-37(35)45-39/h5-7,9-12,15-24,35,37H,8,13-14H2,1-4H3/t35-,37+/m1/s1
InChIKeyLGBJBWZQLZLXMU-BZFILIQBSA-N
MW591.76 g/mol
LogP9.94
Rot. Bonds5

About (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

(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 (PubChem CID 170935023) has the molecular formula C40H37N3O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170935023
Molecular FormulaC40H37N3O2
Molecular Weight591.76 g/mol
Exact Mass591.29
IUPAC Name(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
SMILESCc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@@H]4CCC[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H37N3O2/c1-25-15-16-36-34(18-25)33-12-9-17-41-38(33)43(36)30-22-29(40(2,3)4)23-32(24-30)44-31-20-27(26-10-6-5-7-11-26)19-28(21-31)39-42-35-13-8-14-37(35)45-39/h5-7,9-12,15-24,35,37H,8,13-14H2,1-4H3/t35-,37+/m1/s1
InChIKeyLGBJBWZQLZLXMU-BZFILIQBSA-N
XLogP9.94
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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

(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)phenoxy]-5-phenylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 170933904
(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,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170933690
(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,6aS)-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170933834
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-[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,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
9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole
CID 130450011
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)c1cccnc1n2-c1cc(Oc2cc(C3=N[C@@H]4CCC[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of (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?
The InChIKey is LGBJBWZQLZLXMU-BZFILIQBSA-N. The full InChI is InChI=1S/C40H37N3O2/c1-25-15-16-36-34(18-25)33-12-9-17-41-38(33)43(36)30-22-29(40(2,3)4)23-32(24-30)44-31-20-27(26-10-6-5-7-11-26)19-28(21-31)39-42-35-13-8-14-37(35)45-39/h5-7,9-12,15-24,35,37H,8,13-14H2,1-4H3/t35-,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.76 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170935023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).