(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

C44H45N3O2 — CID 170932351

About (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

(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 (PubChem CID 170932351) has the molecular formula C44H45N3O2 and a molecular weight of 647.86 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170932351
• Molecular Formula: C44H45N3O2
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.35
• IUPAC Name: (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
• SMILES: Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@](C)(C(C)C)[C@@](C)(c6ccccc6)O5)c(C)cc4C)cc1n3-c1ncccc1C2(C)C
• InChI: InChI=1S/C44H45N3O2/c1-25(2)43(9)44(10,30-15-12-11-13-16-30)49-41(46-43)31-23-37(28(5)21-27(31)4)48-38-24-36-32(22-29(38)6)33-19-26(3)20-35-39(33)47(36)40-34(42(35,7)8)17-14-18-45-40/h11-25H,1-10H3/t43-,44-/m1/s1
• InChIKey: CQDKXCGFFMWQQZ-NDOUMJCMSA-N
• XLogP: 10.95
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@](C)(C(C)C)[C@@](C)(c6ccccc6)O5)c(C)cc4C)cc1n3-c1ncccc1C2(C)C.

What is the InChIKey of (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?

The InChIKey is CQDKXCGFFMWQQZ-NDOUMJCMSA-N. The full InChI is InChI=1S/C44H45N3O2/c1-25(2)43(9)44(10,30-15-12-11-13-16-30)49-41(46-43)31-23-37(28(5)21-27(31)4)48-38-24-36-32(22-29(38)6)33-19-26(3)20-35-39(33)47(36)40-34(42(35,7)8)17-14-18-45-40/h11-25H,1-10H3/t43-,44-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 647.86 g/mol, XLogP of 10.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170932351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).