2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C51H52N8O14 — CID 164776469

About 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 164776469) has the molecular formula C51H52N8O14 and a molecular weight of 1001.02 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 164776469
• Molecular Formula: C51H52N8O14
• Molecular Weight: 1001.02 g/mol
• Exact Mass: 1000.36
• IUPAC Name: 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: C=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)Cn4c(=O)n(CC=C)c(=O)n(CC=C)c4=O)c(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)c3)cc2C)c1=O
• InChI: InChI=1S/C51H52N8O14/c1-9-17-53-45(66)54(18-10-2)48(69)57(47(53)68)25-32(60)27-72-39-15-13-30(21-29(39)5)51(6,7)31-14-16-40(73-28-33(61)26-58-49(70)55(19-11-3)46(67)56(20-12-4)50(58)71)38(22-31)59-43(64)36-23-34-35(24-37(36)44(59)65)42(63)52(8)41(34)62/h9-16,21-24,32-33,60-61H,1-4,17-20,25-28H2,5-8H3
• InChIKey: FWMCHCOIYBCONU-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 269.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.02
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 164776469) is 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)Cn4c(=O)n(CC=C)c(=O)n(CC=C)c4=O)c(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)c3)cc2C)c1=O.

What is the InChIKey of 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is FWMCHCOIYBCONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N8O14/c1-9-17-53-45(66)54(18-10-2)48(69)57(47(53)68)25-32(60)27-72-39-15-13-30(21-29(39)5)51(6,7)31-14-16-40(73-28-33(61)26-58-49(70)55(19-11-3)46(67)56(20-12-4)50(58)71)38(22-31)59-43(64)36-23-34-35(24-37(36)44(59)65)42(63)52(8)41(34)62/h9-16,21-24,32-33,60-61H,1-4,17-20,25-28H2,5-8H3.

What are the key properties of 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1001.02 g/mol, XLogP of -0.33, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 164776469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).