benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium

C61H50F6N9O6+ — CID 42607280

About benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium

benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium (PubChem CID 42607280) has the molecular formula C61H50F6N9O6+ and a molecular weight of 1119.12 g/mol. Its IUPAC name is benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium.

Molecular Properties

• Compound Name: benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
• PubChem CID: 42607280
• Molecular Formula: C61H50F6N9O6+
• Molecular Weight: 1119.12 g/mol
• Exact Mass: 1118.38
• IUPAC Name: benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
• SMILES: N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCC[N+](CCCN2CC4=C(C2=O)[C@@H](c2ccc(C#N)cc2)NC(=O)N4c2cccc(C(F)(F)F)c2)(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C3)cc1
• InChI: InChI=1S/C61H49F6N9O6/c62-60(63,64)45-10-4-12-47(30-45)74-49-34-72(55(77)51(49)53(70-58(74)81)42-20-14-38(32-68)15-21-42)26-6-28-76(36-40-8-2-1-3-9-40,37-41-18-24-44(25-19-41)57(79)80)29-7-27-73-35-50-52(56(73)78)54(43-22-16-39(33-69)17-23-43)71-59(82)75(50)48-13-5-11-46(31-48)61(65,66)67/h1-5,8-25,30-31,53-54H,6-7,26-29,34-37H2,(H2-,70,71,79,80,81,82)/p+1/t53-,54-/m1/s1
• InChIKey: QQPMBJKXMLFSQH-RDTHBMROSA-O
• XLogP: 10.60
• TPSA: 190.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.12
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

The IUPAC name of benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium (CID 42607280) is benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium.

What is the SMILES notation for benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

The canonical SMILES for benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium is N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCC[N+](CCCN2CC4=C(C2=O)[C@@H](c2ccc(C#N)cc2)NC(=O)N4c2cccc(C(F)(F)F)c2)(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C3)cc1.

What is the InChIKey of benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

The InChIKey is QQPMBJKXMLFSQH-RDTHBMROSA-O. The full InChI is InChI=1S/C61H49F6N9O6/c62-60(63,64)45-10-4-12-47(30-45)74-49-34-72(55(77)51(49)53(70-58(74)81)42-20-14-38(32-68)15-21-42)26-6-28-76(36-40-8-2-1-3-9-40,37-41-18-24-44(25-19-41)57(79)80)29-7-27-73-35-50-52(56(73)78)54(43-22-16-39(33-69)17-23-43)71-59(82)75(50)48-13-5-11-46(31-48)61(65,66)67/h1-5,8-25,30-31,53-54H,6-7,26-29,34-37H2,(H2-,70,71,79,80,81,82)/p+1/t53-,54-/m1/s1.

What are the key properties of benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium has a molecular weight of 1119.12 g/mol, XLogP of 10.60, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(4-carboxyphenyl)methyl]-bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium is sourced from PubChem (CID 42607280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).