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

C27H25ClN6O3 — CID 70905366

IUPAC3-amino-1-[[4-chloro-6-(hydroxymethyl)-3-[[2-methyl-4-(4-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]pyridin-2-one
SMILESCc1cnn(-c2cc(C)nc3c(OCc4c(Cl)cc(CO)nc4Cn4cccc(N)c4=O)cccc23)c1
InChIInChI=1S/C27H25ClN6O3/c1-16-11-30-34(12-16)24-9-17(2)31-26-19(24)5-3-7-25(26)37-15-20-21(28)10-18(14-35)32-23(20)13-33-8-4-6-22(29)27(33)36/h3-12,35H,13-15,29H2,1-2H3
InChIKeyPKTNBFUGGQSRAL-UHFFFAOYSA-N
MW516.99 g/mol
LogP3.95
Rot. Bonds7

About 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

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 (PubChem CID 70905366) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-1-[[4-chloro-6-(hydroxymethyl)-3-[[2-methyl-4-(4-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]pyridin-2-one
PubChem CID70905366
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name3-amino-1-[[4-chloro-6-(hydroxymethyl)-3-[[2-methyl-4-(4-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]pyridin-2-one
SMILESCc1cnn(-c2cc(C)nc3c(OCc4c(Cl)cc(CO)nc4Cn4cccc(N)c4=O)cccc23)c1
InChIInChI=1S/C27H25ClN6O3/c1-16-11-30-34(12-16)24-9-17(2)31-26-19(24)5-3-7-25(26)37-15-20-21(28)10-18(14-35)32-23(20)13-33-8-4-6-22(29)27(33)36/h3-12,35H,13-15,29H2,1-2H3
InChIKeyPKTNBFUGGQSRAL-UHFFFAOYSA-N
XLogP3.95
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-methoxypyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 45110068
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
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-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 70905376
N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
CID 138660850
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
CID 138661050
ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate
CID 18321800
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
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2,3-dihydroxypropanamide
CID 155045665
(5R)-5-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]morpholin-3-one
CID 155319336
1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one
CID 162715385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnn(-c2cc(C)nc3c(OCc4c(Cl)cc(CO)nc4Cn4cccc(N)c4=O)cccc23)c1.
What is the InChIKey of 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?
The InChIKey is PKTNBFUGGQSRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-16-11-30-34(12-16)24-9-17(2)31-26-19(24)5-3-7-25(26)37-15-20-21(28)10-18(14-35)32-23(20)13-33-8-4-6-22(29)27(33)36/h3-12,35H,13-15,29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 516.99 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70905366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).