(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

C41H47N3O2 — CID 170932697

About (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

(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 (PubChem CID 170932697) has the molecular formula C41H47N3O2 and a molecular weight of 613.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170932697
• Molecular Formula: C41H47N3O2
• Molecular Weight: 613.85 g/mol
• Exact Mass: 613.37
• IUPAC Name: (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
• SMILES: Cc1cc(Oc2cc(C3=N[C@H](C4CCCC4)CO3)c(C)cc2C)cc(N2c3ccc(C(C)(C)C)cc3C(C)(C)c3cccnc32)c1
• InChI: InChI=1S/C41H47N3O2/c1-25-18-30(44-36-16-15-29(40(4,5)6)21-34(36)41(7,8)33-14-11-17-42-38(33)44)22-31(19-25)46-37-23-32(26(2)20-27(37)3)39-43-35(24-45-39)28-12-9-10-13-28/h11,14-23,28,35H,9-10,12-13,24H2,1-8H3/t35-/m0/s1
• InChIKey: GCXBTPHMUVLRCC-DHUJRADRSA-N
• XLogP: 10.54
• TPSA: 46.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.85
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(Oc2cc(C3=N[C@H](C4CCCC4)CO3)c(C)cc2C)cc(N2c3ccc(C(C)(C)C)cc3C(C)(C)c3cccnc32)c1.

What is the InChIKey of (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?

The InChIKey is GCXBTPHMUVLRCC-DHUJRADRSA-N. The full InChI is InChI=1S/C41H47N3O2/c1-25-18-30(44-36-16-15-29(40(4,5)6)21-34(36)41(7,8)33-14-11-17-42-38(33)44)22-31(19-25)46-37-23-32(26(2)20-27(37)3)39-43-35(24-45-39)28-12-9-10-13-28/h11,14-23,28,35H,9-10,12-13,24H2,1-8H3/t35-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 613.85 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170932697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).