1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

C27H21ClN6O3 — CID 45110068

IUPAC1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1cnn(-c2cc(C)nc3c(OCc4c(Cl)ccnc4Cn4cccc(C#N)c4=O)cccc23)c1
InChIInChI=1S/C27H21ClN6O3/c1-17-11-24(34-14-19(36-2)13-31-34)20-6-3-7-25(26(20)32-17)37-16-21-22(28)8-9-30-23(21)15-33-10-4-5-18(12-29)27(33)35/h3-11,13-14H,15-16H2,1-2H3
InChIKeyJKLWWINCBKYCIU-UHFFFAOYSA-N
MW512.96 g/mol
LogP4.45
Rot. Bonds7

About 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 45110068) has the molecular formula C27H21ClN6O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID45110068
Molecular FormulaC27H21ClN6O3
Molecular Weight512.96 g/mol
Exact Mass512.14
IUPAC Name1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1cnn(-c2cc(C)nc3c(OCc4c(Cl)ccnc4Cn4cccc(C#N)c4=O)cccc23)c1
InChIInChI=1S/C27H21ClN6O3/c1-17-11-24(34-14-19(36-2)13-31-34)20-6-3-7-25(26(20)32-17)37-16-21-22(28)8-9-30-23(21)15-33-10-4-5-18(12-29)27(33)35/h3-11,13-14H,15-16H2,1-2H3
InChIKeyJKLWWINCBKYCIU-UHFFFAOYSA-N
XLogP4.45
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile with MolForge

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Related Compounds

1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 145480862
1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 59483985
1-[[4-chloro-6-[[5-[8-[[5-fluoro-2-oxo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1H-pyridin-4-yl]methoxy]-2-methylquinolin-4-yl]-4-methyl-1H-pyrrol-3-yl]methoxy]-3-[[2-methyl-4-(4-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 90703738
1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 45110971
1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 25018172
3-amino-1-[[4-chloro-6-(hydroxymethyl)-3-[[2-methyl-4-(4-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]pyridin-2-one
CID 70905366
1-[[4-methyl-3-[[2-methyl-4-(5-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 59483901
1-[[5-chloro-4-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-oxo-1H-pyridin-3-yl]methyl]-2-oxopyridine-3-carbonitrile
CID 59483959
1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 70850271
1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 67078057
1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 145480924
1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 88952835

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 45110068) is 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is COc1cnn(-c2cc(C)nc3c(OCc4c(Cl)ccnc4Cn4cccc(C#N)c4=O)cccc23)c1.
What is the InChIKey of 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is JKLWWINCBKYCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O3/c1-17-11-24(34-14-19(36-2)13-31-34)20-6-3-7-25(26(20)32-17)37-16-21-22(28)8-9-30-23(21)15-33-10-4-5-18(12-29)27(33)35/h3-11,13-14H,15-16H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 512.96 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[[4-(4-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 45110068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).