2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide

C26H32ClN5O3 — CID 158803482

About 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide

2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide (PubChem CID 158803482) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide
• PubChem CID: 158803482
• Molecular Formula: C26H32ClN5O3
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.22
• IUPAC Name: 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide
• SMILES: C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)N(C)C)c(=O)n4C)n2)C1
• InChI: InChI=1S/C26H32ClN5O3/c1-16-8-17(2)14-32(13-16)26-28-12-20(27)21(29-26)10-18-6-7-22-19(9-18)11-23(25(34)31(22)5)35-15-24(33)30(3)4/h6-7,9,11-12,16-17H,8,10,13-15H2,1-5H3/t16-,17+
• InChIKey: OGVZBXGDZWFROQ-CALCHBBNSA-N
• XLogP: 3.52
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide (CID 158803482) is 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide is C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)N(C)C)c(=O)n4C)n2)C1.

What is the InChIKey of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide?

The InChIKey is OGVZBXGDZWFROQ-CALCHBBNSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-16-8-17(2)14-32(13-16)26-28-12-20(27)21(29-26)10-18-6-7-22-19(9-18)11-23(25(34)31(22)5)35-15-24(33)30(3)4/h6-7,9,11-12,16-17H,8,10,13-15H2,1-5H3/t16-,17+.

What are the key properties of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide?

2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide has a molecular weight of 498.03 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 158803482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).