(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole

C42H43N3O2 — CID 170935378

IUPAC(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
SMILESCc1cc(Oc2cc(C)cc(N3c4ccccc4C(C)(C)c4cccnc43)c2)cc(C2=N[C@](C)(C(C)C)[C@@](C)(c3ccccc3)O2)c1
InChIInChI=1S/C42H43N3O2/c1-27(2)41(7)42(8,31-15-10-9-11-16-31)47-39(44-41)30-21-28(3)23-33(25-30)46-34-24-29(4)22-32(26-34)45-37-19-13-12-17-35(37)40(5,6)36-18-14-20-43-38(36)45/h9-27H,1-8H3/t41-,42-/m1/s1
InChIKeyWANBMCFLUKXJJZ-NCRNUEESSA-N
MW621.83 g/mol
LogP10.71
Rot. Bonds6

About (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole

(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole (PubChem CID 170935378) has the molecular formula C42H43N3O2 and a molecular weight of 621.83 g/mol. Its IUPAC name is (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
PubChem CID170935378
Molecular FormulaC42H43N3O2
Molecular Weight621.83 g/mol
Exact Mass621.34
IUPAC Name(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
SMILESCc1cc(Oc2cc(C)cc(N3c4ccccc4C(C)(C)c4cccnc43)c2)cc(C2=N[C@](C)(C(C)C)[C@@](C)(c3ccccc3)O2)c1
InChIInChI=1S/C42H43N3O2/c1-27(2)41(7)42(8,31-15-10-9-11-16-31)47-39(44-41)30-21-28(3)23-33(25-30)46-34-24-29(4)22-32(26-34)45-37-19-13-12-17-35(37)40(5,6)36-18-14-20-43-38(36)45/h9-27H,1-8H3/t41-,42-/m1/s1
InChIKeyWANBMCFLUKXJJZ-NCRNUEESSA-N
XLogP10.71
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-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-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole
CID 170933694
7-tert-butyl-10-[3-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-phenylphenoxy]-5-methylphenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 170932799
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245
(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
(4R,5R)-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
CID 170932351
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole
CID 170934872
(4R)-2-[3-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-methyl-4-propan-2-yl-5H-1,3-oxazole
CID 170935877
(4R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-(2,4-dimethylpentan-3-yl)-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932360
(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
11-tert-butyl-18-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-9,9-dimethylacridin-10-yl]-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 140754815
19-tert-butyl-5-(11-tert-butyl-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-18-yl)-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene
CID 140754922
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole?
The IUPAC name of (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole (CID 170935378) is (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole.
What is the SMILES notation for (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole?
The canonical SMILES for (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole is Cc1cc(Oc2cc(C)cc(N3c4ccccc4C(C)(C)c4cccnc43)c2)cc(C2=N[C@](C)(C(C)C)[C@@](C)(c3ccccc3)O2)c1.
What is the InChIKey of (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole?
The InChIKey is WANBMCFLUKXJJZ-NCRNUEESSA-N. The full InChI is InChI=1S/C42H43N3O2/c1-27(2)41(7)42(8,31-15-10-9-11-16-31)47-39(44-41)30-21-28(3)23-33(25-30)46-34-24-29(4)22-32(26-34)45-37-19-13-12-17-35(37)40(5,6)36-18-14-20-43-38(36)45/h9-27H,1-8H3/t41-,42-/m1/s1.
What are the key properties of (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole?
(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole has a molecular weight of 621.83 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 170935378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).