4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile

C25H21ClN4O3 — CID 118955555

IUPAC4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile
SMILESCOc1cc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C25H21ClN4O3/c1-15(29-18-7-6-16(13-27)23(11-18)32-2)20-9-17-10-21(26)24(12-22(17)30-25(20)31)33-14-19-5-3-4-8-28-19/h3-12,15,29H,14H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyORMQJKSZDSYQNK-HNNXBMFYSA-N
MW460.92 g/mol
LogP5.21
Rot. Bonds7

About 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile

4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile (PubChem CID 118955555) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile
PubChem CID118955555
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile
SMILESCOc1cc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C25H21ClN4O3/c1-15(29-18-7-6-16(13-27)23(11-18)32-2)20-9-17-10-21(26)24(12-22(17)30-25(20)31)33-14-19-5-3-4-8-28-19/h3-12,15,29H,14H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyORMQJKSZDSYQNK-HNNXBMFYSA-N
XLogP5.21
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile (CID 118955555) is 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile is COc1cc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile?
The InChIKey is ORMQJKSZDSYQNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-15(29-18-7-6-16(13-27)23(11-18)32-2)20-9-17-10-21(26)24(12-22(17)30-25(20)31)33-14-19-5-3-4-8-28-19/h3-12,15,29H,14H2,1-2H3,(H,30,31)/t15-/m0/s1.
What are the key properties of 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile?
4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile has a molecular weight of 460.92 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).