(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

C51H59N3O2 — CID 170935937

About (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

(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 (PubChem CID 170935937) has the molecular formula C51H59N3O2 and a molecular weight of 746.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170935937
• Molecular Formula: C51H59N3O2
• Molecular Weight: 746.05 g/mol
• Exact Mass: 745.46
• IUPAC Name: (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
• SMILES: Cc1cc(C)c(-c2cc(Oc3cc4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cccnc6n-4c35)cc(C3=N[C@](C)(C(C(C)C)C(C)C)CO3)c2)c(C)c1
• InChI: InChI=1S/C51H59N3O2/c1-28(2)45(29(3)4)51(14)27-55-48(53-51)35-21-34(44-32(7)18-30(5)19-33(44)8)22-37(23-35)56-43-26-42-40(20-31(43)6)50(12,13)41-25-36(49(9,10)11)24-39-38-16-15-17-52-47(38)54(42)46(39)41/h15-26,28-29,45H,27H2,1-14H3/t51-/m0/s1
• InChIKey: QTZHWVRUQRAAJB-XHIZWQFQSA-N
• XLogP: 13.27
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.05
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(C)c(-c2cc(Oc3cc4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cccnc6n-4c35)cc(C3=N[C@](C)(C(C(C)C)C(C)C)CO3)c2)c(C)c1.

What is the InChIKey of (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?

The InChIKey is QTZHWVRUQRAAJB-XHIZWQFQSA-N. The full InChI is InChI=1S/C51H59N3O2/c1-28(2)45(29(3)4)51(14)27-55-48(53-51)35-21-34(44-32(7)18-30(5)19-33(44)8)22-37(23-35)56-43-26-42-40(20-31(43)6)50(12,13)41-25-36(49(9,10)11)24-39-38-16-15-17-52-47(38)54(42)46(39)41/h15-26,28-29,45H,27H2,1-14H3/t51-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 746.05 g/mol, XLogP of 13.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170935937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).