N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide

C34H43N5O3 — CID 46255720

About N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 46255720) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
• PubChem CID: 46255720
• Molecular Formula: C34H43N5O3
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.34
• IUPAC Name: N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
• SMILES: COc1ccc(-c2cc3nc(C)c(CCC(=O)NCCCC4CCN(Cc5ccccc5)CC4)c(C)n3n2)c(OC)c1
• InChI: InChI=1S/C34H43N5O3/c1-24-29(25(2)39-33(36-24)22-31(37-39)30-13-12-28(41-3)21-32(30)42-4)14-15-34(40)35-18-8-11-26-16-19-38(20-17-26)23-27-9-6-5-7-10-27/h5-7,9-10,12-13,21-22,26H,8,11,14-20,23H2,1-4H3,(H,35,40)
• InChIKey: OLSWDFSLWKULNW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?

The IUPAC name of N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 46255720) is N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide.

What is the SMILES notation for N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide is COc1ccc(-c2cc3nc(C)c(CCC(=O)NCCCC4CCN(Cc5ccccc5)CC4)c(C)n3n2)c(OC)c1.

What is the InChIKey of N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?

The InChIKey is OLSWDFSLWKULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O3/c1-24-29(25(2)39-33(36-24)22-31(37-39)30-13-12-28(41-3)21-32(30)42-4)14-15-34(40)35-18-8-11-26-16-19-38(20-17-26)23-27-9-6-5-7-10-27/h5-7,9-10,12-13,21-22,26H,8,11,14-20,23H2,1-4H3,(H,35,40).

What are the key properties of N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?

N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 569.75 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 46255720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).