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

C26H31ClN4O3 — CID 161315577

IUPAC2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4C[C@H](C)C[C@H](C)C4)ccc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C26H31ClN4O3/c1-16-9-17(2)14-31(13-16)24-8-6-20(27)21(29-24)11-18-5-7-22-19(10-18)12-23(26(33)30(22)4)34-15-25(32)28-3/h5-8,10,12,16-17H,9,11,13-15H2,1-4H3,(H,28,32)/t16-,17+
InChIKeyVRUJRWHQIRHERG-CALCHBBNSA-N
MW483.01 g/mol
LogP3.78
Rot. Bonds6

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

2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 161315577) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID161315577
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4C[C@H](C)C[C@H](C)C4)ccc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C26H31ClN4O3/c1-16-9-17(2)14-31(13-16)24-8-6-20(27)21(29-24)11-18-5-7-22-19(10-18)12-23(26(33)30(22)4)34-15-25(32)28-3/h5-8,10,12,16-17H,9,11,13-15H2,1-4H3,(H,28,32)/t16-,17+
InChIKeyVRUJRWHQIRHERG-CALCHBBNSA-N
XLogP3.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 161315577) is 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4C[C@H](C)C[C@H](C)C4)ccc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is VRUJRWHQIRHERG-CALCHBBNSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-16-9-17(2)14-31(13-16)24-8-6-20(27)21(29-24)11-18-5-7-22-19(10-18)12-23(26(33)30(22)4)34-15-25(32)28-3/h5-8,10,12,16-17H,9,11,13-15H2,1-4H3,(H,28,32)/t16-,17+.
What are the key properties of 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 483.01 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 161315577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).