1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one

C31H43N5O2 — CID 68575830

About 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 68575830) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 68575830
• Molecular Formula: C31H43N5O2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.34
• IUPAC Name: 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CCN(C(=O)C(C)C)CC3)CC2C1
• InChI: InChI=1S/C31H43N5O2/c1-21(2)30(37)35-14-10-25(11-15-35)28(24-8-6-5-7-9-24)12-13-34-16-26-18-36(19-27(26)17-34)31(38)29-22(3)32-20-33-23(29)4/h5-9,20-21,25-28H,10-19H2,1-4H3
• InChIKey: YPOQZYAEUURBAA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one (CID 68575830) is 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CCN(C(=O)C(C)C)CC3)CC2C1.

What is the InChIKey of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one?

The InChIKey is YPOQZYAEUURBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-21(2)30(37)35-14-10-25(11-15-35)28(24-8-6-5-7-9-24)12-13-34-16-26-18-36(19-27(26)17-34)31(38)29-22(3)32-20-33-23(29)4/h5-9,20-21,25-28H,10-19H2,1-4H3.

What are the key properties of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one?

1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 517.72 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 68575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).