5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C30H37N5O2 — CID 171086354

About 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 171086354) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• PubChem CID: 171086354
• Molecular Formula: C30H37N5O2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.29
• IUPAC Name: 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• SMILES: COc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4C[C@@H]3CN4C3CCC3)ccc2C)c1
• InChI: InChI=1S/C30H37N5O2/c1-19-8-9-25(35-18-26-13-27(35)17-34(26)24-6-5-7-24)14-29(19)30(36)32-20(2)21-10-22(12-28(11-21)37-4)23-15-31-33(3)16-23/h8-12,14-16,20,24,26-27H,5-7,13,17-18H2,1-4H3,(H,32,36)/t20-,26-,27-/m1/s1
• InChIKey: MIHGJUHQROPXGB-LNYUQPRGSA-N
• XLogP: 4.71
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The IUPAC name of 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 171086354) is 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

What is the SMILES notation for 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The canonical SMILES for 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is COc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4C[C@@H]3CN4C3CCC3)ccc2C)c1.

What is the InChIKey of 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The InChIKey is MIHGJUHQROPXGB-LNYUQPRGSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-19-8-9-25(35-18-26-13-27(35)17-34(26)24-6-5-7-24)14-29(19)30(36)32-20(2)21-10-22(12-28(11-21)37-4)23-15-31-33(3)16-23/h8-12,14-16,20,24,26-27H,5-7,13,17-18H2,1-4H3,(H,32,36)/t20-,26-,27-/m1/s1.

What are the key properties of 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 499.66 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 171086354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).