(4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

C49H47N3O2 — CID 170932447

About (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

(4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole (PubChem CID 170932447) has the molecular formula C49H47N3O2 and a molecular weight of 709.93 g/mol. Its IUPAC name is (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

• Compound Name: (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
• PubChem CID: 170932447
• Molecular Formula: C49H47N3O2
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.37
• IUPAC Name: (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
• SMILES: Cc1cc2c3cc(C(C)(C)C)cc4c3n(c2cc1Oc1cc(C2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc(C(C)C)c1)-c1ncccc1C4(C)C
• InChI: InChI=1S/C49H47N3O2/c1-29(2)33-23-34(47-51-43(31-16-11-9-12-17-31)45(54-47)32-18-13-10-14-19-32)25-36(24-33)53-42-28-41-37(22-30(42)3)38-26-35(48(4,5)6)27-40-44(38)52(41)46-39(49(40,7)8)20-15-21-50-46/h9-29,43,45H,1-8H3/t43-,45-/m1/s1
• InChIKey: PXOLONYQFIDPQJ-JZJOQNLHSA-N
• XLogP: 12.60
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?

The IUPAC name of (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole (CID 170932447) is (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole.

What is the SMILES notation for (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?

The canonical SMILES for (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole is Cc1cc2c3cc(C(C)(C)C)cc4c3n(c2cc1Oc1cc(C2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc(C(C)C)c1)-c1ncccc1C4(C)C.

What is the InChIKey of (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?

The InChIKey is PXOLONYQFIDPQJ-JZJOQNLHSA-N. The full InChI is InChI=1S/C49H47N3O2/c1-29(2)33-23-34(47-51-43(31-16-11-9-12-17-31)45(54-47)32-18-13-10-14-19-32)25-36(24-33)53-42-28-41-37(22-30(42)3)38-26-35(48(4,5)6)27-40-44(38)52(41)46-39(49(40,7)8)20-15-21-50-46/h9-29,43,45H,1-8H3/t43-,45-/m1/s1.

What are the key properties of (4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?

(4R,5R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 709.93 g/mol, XLogP of 12.60, 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-[(10-tert-butyl-5,13,13-trimethyl-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]-5-propan-2-ylphenyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 170932447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).