4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

C23H20ClN5O2 — CID 70664165

IUPAC4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nnn([C@H](C)c3ccc(Cl)cc3)c12
InChIInChI=1S/C23H20ClN5O2/c1-12-22(14(3)31-27-12)18-9-19-17(10-21(18)30-4)23-20(11-25-19)26-28-29(23)13(2)15-5-7-16(24)8-6-15/h5-11,13H,1-4H3/t13-/m1/s1
InChIKeyPLBGMTDWUKSVPG-CYBMUJFWSA-N
MW433.90 g/mol
LogP5.52
Rot. Bonds4

About 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 70664165) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID70664165
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nnn([C@H](C)c3ccc(Cl)cc3)c12
InChIInChI=1S/C23H20ClN5O2/c1-12-22(14(3)31-27-12)18-9-19-17(10-21(18)30-4)23-20(11-25-19)26-28-29(23)13(2)15-5-7-16(24)8-6-15/h5-11,13H,1-4H3/t13-/m1/s1
InChIKeyPLBGMTDWUKSVPG-CYBMUJFWSA-N
XLogP5.52
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (CID 70664165) is 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)ncc1nnn([C@H](C)c3ccc(Cl)cc3)c12.
What is the InChIKey of 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is PLBGMTDWUKSVPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-12-22(14(3)31-27-12)18-9-19-17(10-21(18)30-4)23-20(11-25-19)26-28-29(23)13(2)15-5-7-16(24)8-6-15/h5-11,13H,1-4H3/t13-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 433.90 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-(4-chlorophenyl)ethyl]-8-methoxytriazolo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 70664165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).