3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid

C28H40N6O4 — CID 146236142

About 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid

3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid (PubChem CID 146236142) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid
• PubChem CID: 146236142
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid
• SMILES: CCN(c1cc(N2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)O)C1
• InChI: InChI=1S/C28H40N6O4/c1-6-34(21-7-8-33(17-21)28(37)38)25-15-22(32-11-9-31(5)10-12-32)14-23(20(25)4)26(35)29-16-24-18(2)13-19(3)30-27(24)36/h13-15,21H,6-12,16-17H2,1-5H3,(H,29,35)(H,30,36)(H,37,38)
• InChIKey: QEMYWQPDMGPGOQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 112.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid (CID 146236142) is 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid is CCN(c1cc(N2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)O)C1.

What is the InChIKey of 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid?

The InChIKey is QEMYWQPDMGPGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-6-34(21-7-8-33(17-21)28(37)38)25-15-22(32-11-9-31(5)10-12-32)14-23(20(25)4)26(35)29-16-24-18(2)13-19(3)30-27(24)36/h13-15,21H,6-12,16-17H2,1-5H3,(H,29,35)(H,30,36)(H,37,38).

What are the key properties of 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid?

3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid has a molecular weight of 524.67 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146236142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).