2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)

C62H88N6O3 — CID 91204533

About 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)

2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane) (PubChem CID 91204533) has the molecular formula C62H88N6O3 and a molecular weight of 965.42 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane).

Molecular Properties

• Compound Name: 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)
• PubChem CID: 91204533
• Molecular Formula: C62H88N6O3
• Molecular Weight: 965.42 g/mol
• Exact Mass: 964.69
• IUPAC Name: 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)
• SMILES: CCCCC.CCCCC.Cc1ccc(-c2ccc(C(=O)CN3CCCN4CCCC43)cc2)cc1.O=C(CN1CCCN2CCCC21)c1ccc(-c2ccc(C(=O)CN3CCCN4CCCC43)cc2)cc1
• InChI: InChI=1S/C30H38N4O2.C22H26N2O.2C5H12/c35-27(21-33-19-3-17-31-15-1-5-29(31)33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(36)22-34-20-4-18-32-16-2-6-30(32)34;1-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21(25)16-24-15-3-14-23-13-2-4-22(23)24;2*1-3-5-4-2/h7-14,29-30H,1-6,15-22H2;5-12,22H,2-4,13-16H2,1H3;2*3-5H2,1-2H3
• InChIKey: DSJSTJLKPCRWDC-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 70.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.42
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)?

The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane) (CID 91204533) is 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane).

What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)?

The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane) is CCCCC.CCCCC.Cc1ccc(-c2ccc(C(=O)CN3CCCN4CCCC43)cc2)cc1.O=C(CN1CCCN2CCCC21)c1ccc(-c2ccc(C(=O)CN3CCCN4CCCC43)cc2)cc1.

What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)?

The InChIKey is DSJSTJLKPCRWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2.C22H26N2O.2C5H12/c35-27(21-33-19-3-17-31-15-1-5-29(31)33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(36)22-34-20-4-18-32-16-2-6-30(32)34;1-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21(25)16-24-15-3-14-23-13-2-4-22(23)24;2*1-3-5-4-2/h7-14,29-30H,1-6,15-22H2;5-12,22H,2-4,13-16H2,1H3;2*3-5H2,1-2H3.

What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)?

2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane) has a molecular weight of 965.42 g/mol, XLogP of 12.34, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane) is sourced from PubChem (CID 91204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).