N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine

C74H78N16 — CID 123699597

About N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine

N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine (PubChem CID 123699597) has the molecular formula C74H78N16 and a molecular weight of 1191.55 g/mol. Its IUPAC name is N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine.

Molecular Properties

• Compound Name: N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine
• PubChem CID: 123699597
• Molecular Formula: C74H78N16
• Molecular Weight: 1191.55 g/mol
• Exact Mass: 1190.66
• IUPAC Name: N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine
• SMILES: Cc1cc(C)c(N(c2nc3c4cnc(C(C)(C)C)nc4nc(C(C)(C)C)n3c2C)c2nc3c4cnc(C(C)(C)CCc5cc(C)c(N(c6cn7ccc8ccccc8c7n6)c6cn7ccc8ccccc8c7n6)c(C)c5)nc4nc(C(C)(C)C)n3c2C)c(C)c1
• InChI: InChI=1S/C74H78N16/c1-41-33-42(2)58(43(3)34-41)90(61-46(6)87-65(83-61)53-37-75-67(71(8,9)10)79-59(53)81-69(87)72(11,12)13)62-47(7)88-66(84-62)54-38-76-68(80-60(54)82-70(88)73(14,15)16)74(17,18)30-27-48-35-44(4)57(45(5)36-48)89(55-39-85-31-28-49-23-19-21-25-51(49)63(85)77-55)56-40-86-32-29-50-24-20-22-26-52(50)64(86)78-56/h19-26,28-29,31-40H,27,30H2,1-18H3
• InChIKey: KBTHAZUZRIBFQS-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 153.02 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.55
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine?

The IUPAC name of N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine (CID 123699597) is N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine.

What is the SMILES notation for N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine?

The canonical SMILES for N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine is Cc1cc(C)c(N(c2nc3c4cnc(C(C)(C)C)nc4nc(C(C)(C)C)n3c2C)c2nc3c4cnc(C(C)(C)CCc5cc(C)c(N(c6cn7ccc8ccccc8c7n6)c6cn7ccc8ccccc8c7n6)c(C)c5)nc4nc(C(C)(C)C)n3c2C)c(C)c1.

What is the InChIKey of N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine?

The InChIKey is KBTHAZUZRIBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78N16/c1-41-33-42(2)58(43(3)34-41)90(61-46(6)87-65(83-61)53-37-75-67(71(8,9)10)79-59(53)81-69(87)72(11,12)13)62-47(7)88-66(84-62)54-38-76-68(80-60(54)82-70(88)73(14,15)16)74(17,18)30-27-48-35-44(4)57(45(5)36-48)89(55-39-85-31-28-49-23-19-21-25-51(49)63(85)77-55)56-40-86-32-29-50-24-20-22-26-52(50)64(86)78-56/h19-26,28-29,31-40H,27,30H2,1-18H3.

What are the key properties of N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine?

N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine has a molecular weight of 1191.55 g/mol, XLogP of 17.16, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-[4-[4-[bis(imidazo[2,1-a]isoquinolin-2-yl)amino]-3,5-dimethylphenyl]-2-methylbutan-2-yl]-7-tert-butyl-5-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-yl]-7,11-ditert-butyl-5-methyl-N-(2,4,6-trimethylphenyl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-4-amine is sourced from PubChem (CID 123699597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).