methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate

C35H29FN6O6 — CID 149356165

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate
SMILESCCCOCn1ncc2cc(-n3cccn3)c(C(C)Oc3cc4cc(C(=O)OC)c(F)cc4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C35H29FN6O6/c1-4-12-47-19-41-29-16-25(30(14-22(29)18-38-41)40-11-7-10-37-40)20(2)48-31-15-21-13-26(35(45)46-3)27(36)17-28(21)39-32(31)42-33(43)23-8-5-6-9-24(23)34(42)44/h5-11,13-18,20H,4,12,19H2,1-3H3
InChIKeyYGZJQFLUXNVSTJ-UHFFFAOYSA-N
MW648.65 g/mol
LogP6.02
Rot. Bonds10

About methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate

methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate (PubChem CID 149356165) has the molecular formula C35H29FN6O6 and a molecular weight of 648.65 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate
PubChem CID149356165
Molecular FormulaC35H29FN6O6
Molecular Weight648.65 g/mol
Exact Mass648.21
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate
SMILESCCCOCn1ncc2cc(-n3cccn3)c(C(C)Oc3cc4cc(C(=O)OC)c(F)cc4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C35H29FN6O6/c1-4-12-47-19-41-29-16-25(30(14-22(29)18-38-41)40-11-7-10-37-40)20(2)48-31-15-21-13-26(35(45)46-3)27(36)17-28(21)39-32(31)42-33(43)23-8-5-6-9-24(23)34(42)44/h5-11,13-18,20H,4,12,19H2,1-3H3
InChIKeyYGZJQFLUXNVSTJ-UHFFFAOYSA-N
XLogP6.02
TPSA130.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate (CID 149356165) is methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate is CCCOCn1ncc2cc(-n3cccn3)c(C(C)Oc3cc4cc(C(=O)OC)c(F)cc4nc3N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate?
The InChIKey is YGZJQFLUXNVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN6O6/c1-4-12-47-19-41-29-16-25(30(14-22(29)18-38-41)40-11-7-10-37-40)20(2)48-31-15-21-13-26(35(45)46-3)27(36)17-28(21)39-32(31)42-33(43)23-8-5-6-9-24(23)34(42)44/h5-11,13-18,20H,4,12,19H2,1-3H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate?
methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate has a molecular weight of 648.65 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-[1-[1-(propoxymethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxylate is sourced from PubChem (CID 149356165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).