1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid

C31H41N3O2 — CID 20957730

About 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957730) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20957730
• Molecular Formula: C31H41N3O2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.32
• IUPAC Name: 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(CN2CCC(CNCc3c(C(=O)O)c(C)n(Cc4cc(C)ccc4C)c3C)CC2)cc1
• InChI: InChI=1S/C31H41N3O2/c1-21-7-10-27(11-8-21)19-33-14-12-26(13-15-33)17-32-18-29-24(4)34(25(5)30(29)31(35)36)20-28-16-22(2)6-9-23(28)3/h6-11,16,26,32H,12-15,17-20H2,1-5H3,(H,35,36)
• InChIKey: QPXZIRCRRYEIMK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 57.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid (CID 20957730) is 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid is Cc1ccc(CN2CCC(CNCc3c(C(=O)O)c(C)n(Cc4cc(C)ccc4C)c3C)CC2)cc1.

What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid?

The InChIKey is QPXZIRCRRYEIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-21-7-10-27(11-8-21)19-33-14-12-26(13-15-33)17-32-18-29-24(4)34(25(5)30(29)31(35)36)20-28-16-22(2)6-9-23(28)3/h6-11,16,26,32H,12-15,17-20H2,1-5H3,(H,35,36).

What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid?

1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 487.69 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).