3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile

C18H17N7O3 — CID 137117920

About 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile

3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile (PubChem CID 137117920) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile
• PubChem CID: 137117920
• Molecular Formula: C18H17N7O3
• Molecular Weight: 379.38 g/mol
• Exact Mass: 379.14
• IUPAC Name: 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile
• SMILES: N#CCC(=O)N1CCCC(n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1
• InChI: InChI=1S/C18H17N7O3/c19-5-3-16(26)24-7-1-2-12(10-24)25-11-13(8-21-25)28-18-22-15-9-20-6-4-14(15)17(27)23-18/h4,6,8-9,11-12H,1-3,7,10H2,(H,22,23,27)
• InChIKey: RBBAICIVZRBGGI-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 129.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.38
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile?

The IUPAC name of 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile (CID 137117920) is 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile.

What is the SMILES notation for 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile?

The canonical SMILES for 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCCC(n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1.

What is the InChIKey of 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile?

The InChIKey is RBBAICIVZRBGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3/c19-5-3-16(26)24-7-1-2-12(10-24)25-11-13(8-21-25)28-18-22-15-9-20-6-4-14(15)17(27)23-18/h4,6,8-9,11-12H,1-3,7,10H2,(H,22,23,27).

What are the key properties of 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile?

3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile has a molecular weight of 379.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 137117920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).