(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C22H22N6O3 — CID 137298368

About (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137298368) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137298368
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: CC1(C)C(=O)Nc2cc(Nc3nn([C@H]4COCCC4C#N)c4cc[nH]c(=O)c34)ccc21
• InChI: InChI=1S/C22H22N6O3/c1-22(2)14-4-3-13(9-15(14)26-21(22)30)25-19-18-16(5-7-24-20(18)29)28(27-19)17-11-31-8-6-12(17)10-23/h3-5,7,9,12,17H,6,8,11H2,1-2H3,(H,24,29)(H,25,27)(H,26,30)/t12?,17-/m0/s1
• InChIKey: WUDCIQSKQYUFFF-TYJDENFWSA-N
• XLogP: 2.80
• TPSA: 124.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The IUPAC name of (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137298368) is (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

What is the SMILES notation for (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The canonical SMILES for (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CC1(C)C(=O)Nc2cc(Nc3nn([C@H]4COCCC4C#N)c4cc[nH]c(=O)c34)ccc21.

What is the InChIKey of (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The InChIKey is WUDCIQSKQYUFFF-TYJDENFWSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-22(2)14-4-3-13(9-15(14)26-21(22)30)25-19-18-16(5-7-24-20(18)29)28(27-19)17-11-31-8-6-12(17)10-23/h3-5,7,9,12,17H,6,8,11H2,1-2H3,(H,24,29)(H,25,27)(H,26,30)/t12?,17-/m0/s1.

What are the key properties of (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137298368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).