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

C45H38N4O — CID 170935846

About 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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 170935846) has the molecular formula C45H38N4O and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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: 170935846
• Molecular Formula: C45H38N4O
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.30
• IUPAC Name: 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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: Cc1cc(Oc2cc3c(cc2C)c2cc(C)cc4c2n3-c2ncccc2C4(C)C)cc(C2=N[C@H](c3ccccc3)[C@@H]3c4ccccc4CN23)c1
• InChI: InChI=1S/C45H38N4O/c1-26-18-31(43-47-40(29-12-7-6-8-13-29)42-33-15-10-9-14-30(33)25-48(42)43)23-32(19-26)50-39-24-38-34(22-28(39)3)35-20-27(2)21-37-41(35)49(38)44-36(45(37,4)5)16-11-17-46-44/h6-24,40,42H,25H2,1-5H3/t40-,42+/m1/s1
• InChIKey: CRXLYVKGENWBET-AYTHJNNVSA-N
• XLogP: 10.59
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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 170935846) is 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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 Cc1cc(Oc2cc3c(cc2C)c2cc(C)cc4c2n3-c2ncccc2C4(C)C)cc(C2=N[C@H](c3ccccc3)[C@@H]3c4ccccc4CN23)c1.

What is the InChIKey of 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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 CRXLYVKGENWBET-AYTHJNNVSA-N. The full InChI is InChI=1S/C45H38N4O/c1-26-18-31(43-47-40(29-12-7-6-8-13-29)42-33-15-10-9-14-30(33)25-48(42)43)23-32(19-26)50-39-24-38-34(22-28(39)3)35-20-27(2)21-37-41(35)49(38)44-36(45(37,4)5)16-11-17-46-44/h6-24,40,42H,25H2,1-5H3/t40-,42+/m1/s1.

What are the key properties of 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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 650.83 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-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 170935846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).