N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

C31H33N5O2 — CID 142426865

About N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 142426865) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
• PubChem CID: 142426865
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
• SMILES: Cc1cn(-c2cc(CN3CC[C@@H]4CNCC43)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
• InChI: InChI=1S/C31H33N5O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-18-22(2)33-20-36)19-35-11-10-25-16-32-17-29(25)35/h3-9,12-15,18,20,25,29,32H,10-11,16-17,19H2,1-2H3,(H,34,37)/t25-,29?/m1/s1
• InChIKey: LXXICSANNCBXHT-MIJJZIGMSA-N
• XLogP: 5.33
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?

The IUPAC name of N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 142426865) is N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

What is the SMILES notation for N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?

The canonical SMILES for N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1cn(-c2cc(CN3CC[C@@H]4CNCC43)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.

What is the InChIKey of N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?

The InChIKey is LXXICSANNCBXHT-MIJJZIGMSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-18-22(2)33-20-36)19-35-11-10-25-16-32-17-29(25)35/h3-9,12-15,18,20,25,29,32H,10-11,16-17,19H2,1-2H3,(H,34,37)/t25-,29?/m1/s1.

What are the key properties of N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?

N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 507.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 142426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).