8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one

C78H42N8O2S2 — CID 146648020

About 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one

8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 146648020) has the molecular formula C78H42N8O2S2 and a molecular weight of 1187.38 g/mol. Its IUPAC name is 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one
• PubChem CID: 146648020
• Molecular Formula: C78H42N8O2S2
• Molecular Weight: 1187.38 g/mol
• Exact Mass: 1186.29
• IUPAC Name: 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one
• SMILES: O=c1c2cc(-c3ccc4c(c3)c3c5ccccc5sc3c3c4c4ccccc4n3-c3cnc4c(n3)c3ccccc3c(=O)n4-c3ccccc3)ccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1
• InChI: InChI=1S/C78H42N8O2S2/c87-76-52-26-10-9-25-51(52)69-75(84(76)46-21-5-2-6-22-46)79-42-64(81-69)85-60-31-15-11-27-53(60)66-50-38-36-43(39-57(50)68-56-30-14-18-34-63(56)90-73(68)70(66)85)44-35-37-47-58(40-44)77(88)83(45-19-3-1-4-20-45)74-59(47)41-80-78(82-74)86-61-32-16-12-28-54(61)65-48-23-7-8-24-49(48)67-55-29-13-17-33-62(55)89-72(67)71(65)86/h1-42H
• InChIKey: FFYQOADAUZZYFV-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 105.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.38
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

The IUPAC name of 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one (CID 146648020) is 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one.

What is the SMILES notation for 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

The canonical SMILES for 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one is O=c1c2cc(-c3ccc4c(c3)c3c5ccccc5sc3c3c4c4ccccc4n3-c3cnc4c(n3)c3ccccc3c(=O)n4-c3ccccc3)ccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1.

What is the InChIKey of 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

The InChIKey is FFYQOADAUZZYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N8O2S2/c87-76-52-26-10-9-25-51(52)69-75(84(76)46-21-5-2-6-22-46)79-42-64(81-69)85-60-31-15-11-27-53(60)66-50-38-36-43(39-57(50)68-56-30-14-18-34-63(56)90-73(68)70(66)85)44-35-37-47-58(40-44)77(88)83(45-19-3-1-4-20-45)74-59(47)41-80-78(82-74)86-61-32-16-12-28-54(61)65-48-23-7-8-24-49(48)67-55-29-13-17-33-62(55)89-72(67)71(65)86/h1-42H.

What are the key properties of 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 1187.38 g/mol, XLogP of 19.08, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[24-(6-oxo-5-phenylpyrazino[2,3-c]isoquinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-13-yl]-5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 146648020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).