4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene

C46H40N4O — CID 170933054

About 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene

4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene (PubChem CID 170933054) has the molecular formula C46H40N4O and a molecular weight of 664.85 g/mol. Its IUPAC name is 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene.

Molecular Properties

• Compound Name: 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene
• PubChem CID: 170933054
• Molecular Formula: C46H40N4O
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.32
• IUPAC Name: 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene
• SMILES: Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@H](c6ccccc6)[C@@H]6c7ccccc7CN56)c(C)cc4C)cc1n3-c1ncccc1C2(C)C
• InChI: InChI=1S/C46H40N4O/c1-26-19-35-34-22-29(4)40(24-38(34)50-42(35)37(20-26)46(5,6)36-17-12-18-47-45(36)50)51-39-23-33(27(2)21-28(39)3)44-48-41(30-13-8-7-9-14-30)43-32-16-11-10-15-31(32)25-49(43)44/h7-24,41,43H,25H2,1-6H3/t41-,43+/m1/s1
• InChIKey: SJPRBZMTRSQVRC-VROXBXNJSA-N
• XLogP: 10.90
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene?

The IUPAC name of 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene (CID 170933054) is 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene.

What is the SMILES notation for 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene?

The canonical SMILES for 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene is Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@H](c6ccccc6)[C@@H]6c7ccccc7CN56)c(C)cc4C)cc1n3-c1ncccc1C2(C)C.

What is the InChIKey of 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene?

The InChIKey is SJPRBZMTRSQVRC-VROXBXNJSA-N. The full InChI is InChI=1S/C46H40N4O/c1-26-19-35-34-22-29(4)40(24-38(34)50-42(35)37(20-26)46(5,6)36-17-12-18-47-45(36)50)51-39-23-33(27(2)21-28(39)3)44-48-41(30-13-8-7-9-14-30)43-32-16-11-10-15-31(32)25-49(43)44/h7-24,41,43H,25H2,1-6H3/t41-,43+/m1/s1.

What are the key properties of 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene?

4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene has a molecular weight of 664.85 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-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-nonaene is sourced from PubChem (CID 170933054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).