4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

C24H25ClN4O3 — CID 118955597

IUPAC4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C24H25ClN4O3/c1-29-7-5-19(6-8-29)32-23-12-21-16(10-20(23)25)9-17(24(30)28-21)14-27-18-4-3-15(13-26)22(11-18)31-2/h3-4,9-12,19,27H,5-8,14H2,1-2H3,(H,28,30)
InChIKeyWXTNBBYABWLYTK-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.15
Rot. Bonds6

About 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 118955597) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID118955597
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C24H25ClN4O3/c1-29-7-5-19(6-8-29)32-23-12-21-16(10-20(23)25)9-17(24(30)28-21)14-27-18-4-3-15(13-26)22(11-18)31-2/h3-4,9-12,19,27H,5-8,14H2,1-2H3,(H,28,30)
InChIKeyWXTNBBYABWLYTK-UHFFFAOYSA-N
XLogP4.15
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 118955597) is 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is WXTNBBYABWLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-29-7-5-19(6-8-29)32-23-12-21-16(10-20(23)25)9-17(24(30)28-21)14-27-18-4-3-15(13-26)22(11-18)31-2/h3-4,9-12,19,27H,5-8,14H2,1-2H3,(H,28,30).
What are the key properties of 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 452.94 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).