3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C31H42N6O5 — CID 137216688

About 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 137216688) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 137216688
• Molecular Formula: C31H42N6O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• SMILES: CCC1(n2nc(Nc3ccc(C(=O)N4CCOC(C)C4)c(C)c3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1C(C)(C)C
• InChI: InChI=1S/C31H42N6O5/c1-7-31(11-13-36(29(40)41)18-24(31)30(4,5)6)37-23-10-12-32-27(38)25(23)26(34-37)33-21-8-9-22(19(2)16-21)28(39)35-14-15-42-20(3)17-35/h8-10,12,16,20,24H,7,11,13-15,17-18H2,1-6H3,(H,32,38)(H,33,34)(H,40,41)
• InChIKey: KGFPTZZCFJOZOU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 132.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 137216688) is 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is CCC1(n2nc(Nc3ccc(C(=O)N4CCOC(C)C4)c(C)c3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1C(C)(C)C.

What is the InChIKey of 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is KGFPTZZCFJOZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-7-31(11-13-36(29(40)41)18-24(31)30(4,5)6)37-23-10-12-32-27(38)25(23)26(34-37)33-21-8-9-22(19(2)16-21)28(39)35-14-15-42-20(3)17-35/h8-10,12,16,20,24H,7,11,13-15,17-18H2,1-6H3,(H,32,38)(H,33,34)(H,40,41).

What are the key properties of 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 578.71 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-ethyl-4-[3-[3-methyl-4-(2-methylmorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137216688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).