(3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C27H29N5O4 — CID 137169233

About (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137169233) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137169233
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: CC1(C)CC2(c3ccc(Nc4nn([C@H]5COCC[C@@H]5C#N)c5cc[nH]c(=O)c45)cc3)CCC1C(=O)O2
• InChI: InChI=1S/C27H29N5O4/c1-26(2)15-27(10-7-19(26)25(34)36-27)17-3-5-18(6-4-17)30-23-22-20(8-11-29-24(22)33)32(31-23)21-14-35-12-9-16(21)13-28/h3-6,8,11,16,19,21H,7,9-10,12,14-15H2,1-2H3,(H,29,33)(H,30,31)/t16-,19?,21+,27?/m1/s1
• InChIKey: FPISKLKIWBBDAB-HAULZDMISA-N
• XLogP: 4.15
• TPSA: 122.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The IUPAC name of (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137169233) is (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

What is the SMILES notation for (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The canonical SMILES for (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CC1(C)CC2(c3ccc(Nc4nn([C@H]5COCC[C@@H]5C#N)c5cc[nH]c(=O)c45)cc3)CCC1C(=O)O2.

What is the InChIKey of (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The InChIKey is FPISKLKIWBBDAB-HAULZDMISA-N. The full InChI is InChI=1S/C27H29N5O4/c1-26(2)15-27(10-7-19(26)25(34)36-27)17-3-5-18(6-4-17)30-23-22-20(8-11-29-24(22)33)32(31-23)21-14-35-12-9-16(21)13-28/h3-6,8,11,16,19,21H,7,9-10,12,14-15H2,1-2H3,(H,29,33)(H,30,31)/t16-,19?,21+,27?/m1/s1.

What are the key properties of (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

(3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 487.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137169233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).