5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid

C20H22ClN3O4 — CID 154916429

IUPAC5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid
SMILESCO[C@H]1CN(c2ccnc3ccc(Cl)cc23)C[C@H]1Cc1cc(C)no1.O=CO
InChIInChI=1S/C19H20ClN3O2.CH2O2/c1-12-7-15(25-22-12)8-13-10-23(11-19(13)24-2)18-5-6-21-17-4-3-14(20)9-16(17)18;2-1-3/h3-7,9,13,19H,8,10-11H2,1-2H3;1H,(H,2,3)/t13-,19+;/m1./s1
InChIKeyZIMAMNHNZZTOGV-QVRIGTRMSA-N
MW403.87 g/mol
LogP3.58
Rot. Bonds4

About 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid

5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid (PubChem CID 154916429) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid
PubChem CID154916429
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid
SMILESCO[C@H]1CN(c2ccnc3ccc(Cl)cc23)C[C@H]1Cc1cc(C)no1.O=CO
InChIInChI=1S/C19H20ClN3O2.CH2O2/c1-12-7-15(25-22-12)8-13-10-23(11-19(13)24-2)18-5-6-21-17-4-3-14(20)9-16(17)18;2-1-3/h3-7,9,13,19H,8,10-11H2,1-2H3;1H,(H,2,3)/t13-,19+;/m1./s1
InChIKeyZIMAMNHNZZTOGV-QVRIGTRMSA-N
XLogP3.58
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid?
The IUPAC name of 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid (CID 154916429) is 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid.
What is the SMILES notation for 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid?
The canonical SMILES for 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid is CO[C@H]1CN(c2ccnc3ccc(Cl)cc23)C[C@H]1Cc1cc(C)no1.O=CO.
What is the InChIKey of 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid?
The InChIKey is ZIMAMNHNZZTOGV-QVRIGTRMSA-N. The full InChI is InChI=1S/C19H20ClN3O2.CH2O2/c1-12-7-15(25-22-12)8-13-10-23(11-19(13)24-2)18-5-6-21-17-4-3-14(20)9-16(17)18;2-1-3/h3-7,9,13,19H,8,10-11H2,1-2H3;1H,(H,2,3)/t13-,19+;/m1./s1.
What are the key properties of 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid?
5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid has a molecular weight of 403.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid is sourced from PubChem (CID 154916429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).