methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate

C30H23Cl2N3O4 — CID 59321535

IUPACmethyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CCC4)cc3)cc2cn1
InChIInChI=1S/C30H23Cl2N3O4/c1-37-30(36)26-12-20-6-5-19(11-21(20)13-34-26)17-7-9-22(10-8-17)38-16-23-28(27-24(31)14-33-15-25(27)32)35-39-29(23)18-3-2-4-18/h5-15,18H,2-4,16H2,1H3
InChIKeyWHLYRYCAKAKABT-UHFFFAOYSA-N
MW560.44 g/mol
LogP7.89
Rot. Bonds7

About methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate

methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate (PubChem CID 59321535) has the molecular formula C30H23Cl2N3O4 and a molecular weight of 560.44 g/mol. Its IUPAC name is methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate
PubChem CID59321535
Molecular FormulaC30H23Cl2N3O4
Molecular Weight560.44 g/mol
Exact Mass559.11
IUPAC Namemethyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CCC4)cc3)cc2cn1
InChIInChI=1S/C30H23Cl2N3O4/c1-37-30(36)26-12-20-6-5-19(11-21(20)13-34-26)17-7-9-22(10-8-17)38-16-23-28(27-24(31)14-33-15-25(27)32)35-39-29(23)18-3-2-4-18/h5-15,18H,2-4,16H2,1H3
InChIKeyWHLYRYCAKAKABT-UHFFFAOYSA-N
XLogP7.89
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 59709036
7-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]isoquinoline-3-carboxylic acid
CID 138602507
methyl 6-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]quinolin-7-yl]oxypyridine-3-carboxylate
CID 167007026
methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
CID 138585043
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
CID 134458105
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate
CID 146473234
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]pyridine-3-carboxylic acid
CID 135358493
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylamino)benzoate
CID 146473310
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate
CID 146473288
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate
CID 175987620
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 69254656

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate (CID 59321535) is methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate is COC(=O)c1cc2ccc(-c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CCC4)cc3)cc2cn1.
What is the InChIKey of methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate?
The InChIKey is WHLYRYCAKAKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O4/c1-37-30(36)26-12-20-6-5-19(11-21(20)13-34-26)17-7-9-22(10-8-17)38-16-23-28(27-24(31)14-33-15-25(27)32)35-39-29(23)18-3-2-4-18/h5-15,18H,2-4,16H2,1H3.
What are the key properties of methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate?
methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate has a molecular weight of 560.44 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 59321535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).