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

C30H41N5O2 — CID 52946946

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

1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one (PubChem CID 52946946) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one
• PubChem CID: 52946946
• Molecular Formula: C30H41N5O2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.33
• IUPAC Name: 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
• InChI: InChI=1S/C30H41N5O2/c1-4-28(36)34-14-10-24(11-15-34)27(23-8-6-5-7-9-23)12-13-33-16-25-18-35(19-26(25)17-33)30(37)29-21(2)31-20-32-22(29)3/h5-9,20,24-27H,4,10-19H2,1-3H3/t25-,26+,27?
• InChIKey: MLRSFEBXUGRGTR-ZVBBVAIHSA-N
• XLogP: 3.92
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one (CID 52946946) is 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1.

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

The InChIKey is MLRSFEBXUGRGTR-ZVBBVAIHSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-4-28(36)34-14-10-24(11-15-34)27(23-8-6-5-7-9-23)12-13-33-16-25-18-35(19-26(25)17-33)30(37)29-21(2)31-20-32-22(29)3/h5-9,20,24-27H,4,10-19H2,1-3H3/t25-,26+,27?.

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

1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one has a molecular weight of 503.69 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 52946946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).