1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate

C24H23ClN4O3 — CID 59484174

IUPAC1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate
SMILESCC(=O)OC(C)c1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12
InChIInChI=1S/C24H23ClN4O3/c1-14-10-18(22-8-9-27-29(22)4)17-6-5-7-23(24(17)28-14)31-13-20-19(11-26-12-21(20)25)15(2)32-16(3)30/h5-12,15H,13H2,1-4H3
InChIKeyPCXNSSYEFOEMSZ-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.20
Rot. Bonds6

About 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate

1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate (PubChem CID 59484174) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate.

Molecular Properties

Compound Name1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate
PubChem CID59484174
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate
SMILESCC(=O)OC(C)c1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12
InChIInChI=1S/C24H23ClN4O3/c1-14-10-18(22-8-9-27-29(22)4)17-6-5-7-23(24(17)28-14)31-13-20-19(11-26-12-21(20)25)15(2)32-16(3)30/h5-12,15H,13H2,1-4H3
InChIKeyPCXNSSYEFOEMSZ-UHFFFAOYSA-N
XLogP5.20
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate?
The IUPAC name of 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate (CID 59484174) is 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate.
What is the SMILES notation for 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate?
The canonical SMILES for 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate is CC(=O)OC(C)c1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12.
What is the InChIKey of 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate?
The InChIKey is PCXNSSYEFOEMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-14-10-18(22-8-9-27-29(22)4)17-6-5-7-23(24(17)28-14)31-13-20-19(11-26-12-21(20)25)15(2)32-16(3)30/h5-12,15H,13H2,1-4H3.
What are the key properties of 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate?
1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate has a molecular weight of 450.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate is sourced from PubChem (CID 59484174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).