4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C27H32N6O5 — CID 138731545

About 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 138731545) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 138731545
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• SMILES: CCC1(n2nc(Nc3ccc(C(=O)N4CCOC5CC54)c(C)c3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1
• InChI: InChI=1S/C27H32N6O5/c1-3-27(7-10-31(11-8-27)26(36)37)33-19-6-9-28-24(34)22(19)23(30-33)29-17-4-5-18(16(2)14-17)25(35)32-12-13-38-21-15-20(21)32/h4-6,9,14,20-21H,3,7-8,10-13,15H2,1-2H3,(H,28,34)(H,29,30)(H,36,37)
• InChIKey: XZEFSQLVGSTUDN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 132.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 138731545) is 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is CCC1(n2nc(Nc3ccc(C(=O)N4CCOC5CC54)c(C)c3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1.

What is the InChIKey of 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is XZEFSQLVGSTUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-3-27(7-10-31(11-8-27)26(36)37)33-19-6-9-28-24(34)22(19)23(30-33)29-17-4-5-18(16(2)14-17)25(35)32-12-13-38-21-15-20(21)32/h4-6,9,14,20-21H,3,7-8,10-13,15H2,1-2H3,(H,28,34)(H,29,30)(H,36,37).

What are the key properties of 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-4-[3-[3-methyl-4-(2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 138731545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).