(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole

C42H39N3O2 — CID 170934347

About (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole

(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole (PubChem CID 170934347) has the molecular formula C42H39N3O2 and a molecular weight of 617.79 g/mol. Its IUPAC name is (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole.

Molecular Properties

• Compound Name: (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole
• PubChem CID: 170934347
• Molecular Formula: C42H39N3O2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.30
• IUPAC Name: (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole
• SMILES: Cc1cc(Oc2cc3c(cc2C)C(C)(C)c2cccc4c5cccnc5n-3c24)cc(C2=N[C@]3(C)c4ccccc4C(C)(C)[C@]3(C)O2)c1
• InChI: InChI=1S/C42H39N3O2/c1-24-19-26(38-44-41(7)31-16-10-9-15-30(31)40(5,6)42(41,8)47-38)22-27(20-24)46-35-23-34-33(21-25(35)2)39(3,4)32-17-11-13-28-29-14-12-18-43-37(29)45(34)36(28)32/h9-23H,1-8H3/t41-,42+/m1/s1
• InChIKey: RKQQMJDMLRVAAZ-HLFYWILQSA-N
• XLogP: 9.97
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole?

The IUPAC name of (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole (CID 170934347) is (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole.

What is the SMILES notation for (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole?

The canonical SMILES for (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole is Cc1cc(Oc2cc3c(cc2C)C(C)(C)c2cccc4c5cccnc5n-3c24)cc(C2=N[C@]3(C)c4ccccc4C(C)(C)[C@]3(C)O2)c1.

What is the InChIKey of (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole?

The InChIKey is RKQQMJDMLRVAAZ-HLFYWILQSA-N. The full InChI is InChI=1S/C42H39N3O2/c1-24-19-26(38-44-41(7)31-16-10-9-15-30(31)40(5,6)42(41,8)47-38)22-27(20-24)46-35-23-34-33(21-25(35)2)39(3,4)32-17-11-13-28-29-14-12-18-43-37(29)45(34)36(28)32/h9-23H,1-8H3/t41-,42+/m1/s1.

What are the key properties of (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole?

(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole has a molecular weight of 617.79 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(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]phenyl]indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170934347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).