methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate

C24H22ClN3O4 — CID 67455341

IUPACmethyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1ccc(Cl)c2nc(OC)c(Cc3ccc(-n4cccn4)cc3)c(C)c12
InChIInChI=1S/C24H22ClN3O4/c1-15-18(13-16-5-7-17(8-6-16)28-12-4-11-26-28)24(31-3)27-23-19(25)9-10-20(22(15)23)32-14-21(29)30-2/h4-12H,13-14H2,1-3H3
InChIKeyITLYQTDGVSLXTI-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.53
Rot. Bonds7

About methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate

methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate (PubChem CID 67455341) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
PubChem CID67455341
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Namemethyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1ccc(Cl)c2nc(OC)c(Cc3ccc(-n4cccn4)cc3)c(C)c12
InChIInChI=1S/C24H22ClN3O4/c1-15-18(13-16-5-7-17(8-6-16)28-12-4-11-26-28)24(31-3)27-23-19(25)9-10-20(22(15)23)32-14-21(29)30-2/h4-12H,13-14H2,1-3H3
InChIKeyITLYQTDGVSLXTI-UHFFFAOYSA-N
XLogP4.53
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate (CID 67455341) is methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate is COC(=O)COc1ccc(Cl)c2nc(OC)c(Cc3ccc(-n4cccn4)cc3)c(C)c12.
What is the InChIKey of methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate?
The InChIKey is ITLYQTDGVSLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-15-18(13-16-5-7-17(8-6-16)28-12-4-11-26-28)24(31-3)27-23-19(25)9-10-20(22(15)23)32-14-21(29)30-2/h4-12H,13-14H2,1-3H3.
What are the key properties of methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate?
methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate has a molecular weight of 451.91 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate is sourced from PubChem (CID 67455341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).