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

C22H23ClN4O3 — CID 118955687

IUPAC4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C22H23ClN4O3/c1-27(2)6-7-30-21-11-19-15(9-18(21)23)8-16(22(28)26-19)13-25-17-5-4-14(12-24)20(10-17)29-3/h4-5,8-11,25H,6-7,13H2,1-3H3,(H,26,28)
InChIKeyVSNNNQAXGFVANM-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.61
Rot. Bonds8

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

4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 118955687) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID118955687
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C22H23ClN4O3/c1-27(2)6-7-30-21-11-19-15(9-18(21)23)8-16(22(28)26-19)13-25-17-5-4-14(12-24)20(10-17)29-3/h4-5,8-11,25H,6-7,13H2,1-3H3,(H,26,28)
InChIKeyVSNNNQAXGFVANM-UHFFFAOYSA-N
XLogP3.61
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile with MolForge

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Related Compounds

4-{[(6-Chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
CID 118955625
(S)-5-((1-(6-chloro-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
CID 118955424
(S)-5-((1-(6-chloro-7-(cyclopropylmethoxy)-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
CID 118955426
4-[(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
CID 118955554
4-((6-Chloro-8-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methylamino)-2-methoxybenzonitrile
CID 118955589
4-((6-Chloro-8-(2-morpholinoethoxy)-2-oxo-1,2-dihydroquinolin-3-yl)methylamino)-2-methoxybenzonitrile
CID 118955592
4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955597
4-((6-Chloro-7-(2-morpholinoethoxy)-2-oxo-1,2-dihydroquinolin-3-yl)methyl amino)-2-methoxybenzonitrile
CID 118955606
(S)-4-((1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-2-methoxy benzonitrile
CID 118955607
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-ethoxybenzonitrile
CID 118955611
4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955618
4-[[6-chloro-2-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955642

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 118955687) is 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is VSNNNQAXGFVANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-27(2)6-7-30-21-11-19-15(9-18(21)23)8-16(22(28)26-19)13-25-17-5-4-14(12-24)20(10-17)29-3/h4-5,8-11,25H,6-7,13H2,1-3H3,(H,26,28).
What are the key properties of 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 426.90 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-[2-(dimethylamino)ethoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).