bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)

C82H92N12O26+4 — CID 158088416

About bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)

bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid) (PubChem CID 158088416) has the molecular formula C82H92N12O26+4 and a molecular weight of 1661.70 g/mol. Its IUPAC name is bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid).

Molecular Properties

• Compound Name: bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)
• PubChem CID: 158088416
• Molecular Formula: C82H92N12O26+4
• Molecular Weight: 1661.70 g/mol
• Exact Mass: 1660.62
• IUPAC Name: bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)
• SMILES: Nc1nc[nH+]c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC([NH+]2C[C@H]3C[C@@H]2CN3)CC1.Nc1nc[nH+]c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC([NH+]2C[C@H]3C[C@@H]2CN3)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/2C29H32N6O.6C4H4O4/c2*30-28-27-26(19-6-12-25(13-7-19)36-24-4-2-1-3-5-24)17-35(29(27)33-18-32-28)22-10-8-21(9-11-22)34-16-20-14-23(34)15-31-20;6*5-3(6)1-2-4(7)8/h2*1-7,12-13,17-18,20-23,31H,8-11,14-16H2,(H2,30,32,33);6*1-2H,(H,5,6)(H,7,8)/p+4/b;;6*2-1-/t2*20-,21?,22?,23-;;;;;;/m11....../s1
• InChIKey: BJEZMPOPJMYWSU-AQFJLRNWSA-R
• XLogP: 4.28
• TPSA: 614.96 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)?

The IUPAC name of bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid) (CID 158088416) is bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid).

What is the SMILES notation for bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)?

The canonical SMILES for bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid) is Nc1nc[nH+]c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC([NH+]2C[C@H]3C[C@@H]2CN3)CC1.Nc1nc[nH+]c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC([NH+]2C[C@H]3C[C@@H]2CN3)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)?

The InChIKey is BJEZMPOPJMYWSU-AQFJLRNWSA-R. The full InChI is InChI=1S/2C29H32N6O.6C4H4O4/c2*30-28-27-26(19-6-12-25(13-7-19)36-24-4-2-1-3-5-24)17-35(29(27)33-18-32-28)22-10-8-21(9-11-22)34-16-20-14-23(34)15-31-20;6*5-3(6)1-2-4(7)8/h2*1-7,12-13,17-18,20-23,31H,8-11,14-16H2,(H2,30,32,33);6*1-2H,(H,5,6)(H,7,8)/p+4/b;;6*2-1-/t2*20-,21?,22?,23-;;;;;;/m11....../s1.

What are the key properties of bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid)?

bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid) has a molecular weight of 1661.70 g/mol, XLogP of 4.28, 22 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-[4-[(1R,4R)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine);hexakis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 158088416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).