4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C30H36N8O3 — CID 139553579

About 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 139553579) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 139553579
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4cncnc4)CN3)C2)cc1
• InChI: InChI=1S/C30H36N8O3/c1-37-27-8-5-20(10-25(27)35-36-37)13-34-29(39)28-11-21(9-19-3-6-24(41-2)7-4-19)17-38(28)30(40)26-12-22(16-33-26)23-14-31-18-32-15-23/h3-4,6-7,10,14-15,18,21-22,26,28,33H,5,8-9,11-13,16-17H2,1-2H3,(H,34,39)
• InChIKey: MLXCPBAVCXICNA-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 139553579) is 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4cncnc4)CN3)C2)cc1.

What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is MLXCPBAVCXICNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-37-27-8-5-20(10-25(27)35-36-37)13-34-29(39)28-11-21(9-19-3-6-24(41-2)7-4-19)17-38(28)30(40)26-12-22(16-33-26)23-14-31-18-32-15-23/h3-4,6-7,10,14-15,18,21-22,26,28,33H,5,8-9,11-13,16-17H2,1-2H3,(H,34,39).

What are the key properties of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-5-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).