2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C37H52N4O4 — CID 20664309

About 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 20664309) has the molecular formula C37H52N4O4 and a molecular weight of 616.85 g/mol. Its IUPAC name is 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 20664309
• Molecular Formula: C37H52N4O4
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.40
• IUPAC Name: 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• SMILES: CCC(C)C(C(=O)O)N1CC(CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)C(c2cccc(C)c2)C1
• InChI: InChI=1S/C37H52N4O4/c1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6/h9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43)
• InChIKey: VXCXLGOKXPDLCC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The IUPAC name of 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 20664309) is 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

What is the SMILES notation for 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The canonical SMILES for 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1CC(CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)C(c2cccc(C)c2)C1.

What is the InChIKey of 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The InChIKey is VXCXLGOKXPDLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O4/c1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6/h9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43).

What are the key properties of 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 616.85 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 20664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).