3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C32H34ClN3O5 — CID 175950377

IUPAC3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
SMILESCOc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(COc3cc(OC)c4ccccc4n3)(CC1)CC2
InChIInChI=1S/C32H34ClN3O5/c1-37-25-15-27(35-24-6-4-3-5-21(24)25)39-19-31-9-12-32(13-10-31,14-11-31)40-18-22-29(36-41-30(22)20-7-8-20)28-23(33)16-34-17-26(28)38-2/h3-6,15-17,20H,7-14,18-19H2,1-2H3
InChIKeyDCSJWFSCFPTOCF-UHFFFAOYSA-N
MW576.09 g/mol
LogP7.52
Rot. Bonds10

About 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950377) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
PubChem CID175950377
Molecular FormulaC32H34ClN3O5
Molecular Weight576.09 g/mol
Exact Mass575.22
IUPAC Name3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
SMILESCOc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(COc3cc(OC)c4ccccc4n3)(CC1)CC2
InChIInChI=1S/C32H34ClN3O5/c1-37-25-15-27(35-24-6-4-3-5-21(24)25)39-19-31-9-12-32(13-10-31,14-11-31)40-18-22-29(36-41-30(22)20-7-8-20)28-23(33)16-34-17-26(28)38-2/h3-6,15-17,20H,7-14,18-19H2,1-2H3
InChIKeyDCSJWFSCFPTOCF-UHFFFAOYSA-N
XLogP7.52
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
The IUPAC name of 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950377) is 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is COc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(COc3cc(OC)c4ccccc4n3)(CC1)CC2.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
The InChIKey is DCSJWFSCFPTOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-37-25-15-27(35-24-6-4-3-5-21(24)25)39-19-31-9-12-32(13-10-31,14-11-31)40-18-22-29(36-41-30(22)20-7-8-20)28-23(33)16-34-17-26(28)38-2/h3-6,15-17,20H,7-14,18-19H2,1-2H3.
What are the key properties of 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 576.09 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-4-[[4-[(4-methoxyquinolin-2-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).