5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile

C25H22ClN5O3 — CID 118955433

IUPAC5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESC[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C25H22ClN5O3/c1-14(29-21-8-7-17(13-27)31(3)25(21)33)18-10-16-11-19(26)23(12-22(16)30-24(18)32)34-15(2)20-6-4-5-9-28-20/h4-12,14-15,29H,1-3H3,(H,30,32)/t14-,15+/m0/s1
InChIKeyHSFDUNNUAFZOQD-LSDHHAIUSA-N
MW475.94 g/mol
LogP4.46
Rot. Bonds6

About 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile

5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile (PubChem CID 118955433) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile
PubChem CID118955433
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Name5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESC[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C25H22ClN5O3/c1-14(29-21-8-7-17(13-27)31(3)25(21)33)18-10-16-11-19(26)23(12-22(16)30-24(18)32)34-15(2)20-6-4-5-9-28-20/h4-12,14-15,29H,1-3H3,(H,30,32)/t14-,15+/m0/s1
InChIKeyHSFDUNNUAFZOQD-LSDHHAIUSA-N
XLogP4.46
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
The IUPAC name of 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile (CID 118955433) is 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
The canonical SMILES for 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile is C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O.
What is the InChIKey of 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
The InChIKey is HSFDUNNUAFZOQD-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-14(29-21-8-7-17(13-27)31(3)25(21)33)18-10-16-11-19(26)23(12-22(16)30-24(18)32)34-15(2)20-6-4-5-9-28-20/h4-12,14-15,29H,1-3H3,(H,30,32)/t14-,15+/m0/s1.
What are the key properties of 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile has a molecular weight of 475.94 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile is sourced from PubChem (CID 118955433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).