3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole

C26H26ClN3O — CID 46890090

IUPAC3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
SMILESCc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIInChI=1S/C26H26ClN3O/c1-17-4-3-14-30(17)15-13-19-5-11-23-21(16-19)8-12-24(28-23)26-18(2)25(29-31-26)20-6-9-22(27)10-7-20/h5-12,16-17H,3-4,13-15H2,1-2H3/t17-/m1/s1
InChIKeyPBKPCQGTLBWXBQ-QGZVFWFLSA-N
MW431.97 g/mol
LogP6.55
Rot. Bonds5

About 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole

3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole (PubChem CID 46890090) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
PubChem CID46890090
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
SMILESCc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIInChI=1S/C26H26ClN3O/c1-17-4-3-14-30(17)15-13-19-5-11-23-21(16-19)8-12-24(28-23)26-18(2)25(29-31-26)20-6-9-22(27)10-7-20/h5-12,16-17H,3-4,13-15H2,1-2H3/t17-/m1/s1
InChIKeyPBKPCQGTLBWXBQ-QGZVFWFLSA-N
XLogP6.55
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole (CID 46890090) is 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole is Cc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The InChIKey is PBKPCQGTLBWXBQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-17-4-3-14-30(17)15-13-19-5-11-23-21(16-19)8-12-24(28-23)26-18(2)25(29-31-26)20-6-9-22(27)10-7-20/h5-12,16-17H,3-4,13-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole has a molecular weight of 431.97 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole is sourced from PubChem (CID 46890090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).