2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C35H34ClF3N4O5 — CID 160862487

IUPAC2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1cc(Cl)nc2ccc(C)cc12.COc1cc(N[C@@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2O)nc2ccc(C)cc12
InChIInChI=1S/C24H24F3N3O4.C11H10ClNO/c1-14-3-8-18-17(9-14)21(33-2)11-22(28-18)29-19-12-30(13-20(19)31)23(32)10-15-4-6-16(7-5-15)34-24(25,26)27;1-7-3-4-9-8(5-7)10(14-2)6-11(12)13-9/h3-9,11,19-20,31H,10,12-13H2,1-2H3,(H,28,29);3-6H,1-2H3/t19-,20-;/m1./s1
InChIKeySKRATSHGFUOPQX-GZJHNZOKSA-N
MW683.13 g/mol
LogP6.88
Rot. Bonds7

About 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 160862487) has the molecular formula C35H34ClF3N4O5 and a molecular weight of 683.13 g/mol. Its IUPAC name is 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID160862487
Molecular FormulaC35H34ClF3N4O5
Molecular Weight683.13 g/mol
Exact Mass682.22
IUPAC Name2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1cc(Cl)nc2ccc(C)cc12.COc1cc(N[C@@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2O)nc2ccc(C)cc12
InChIInChI=1S/C24H24F3N3O4.C11H10ClNO/c1-14-3-8-18-17(9-14)21(33-2)11-22(28-18)29-19-12-30(13-20(19)31)23(32)10-15-4-6-16(7-5-15)34-24(25,26)27;1-7-3-4-9-8(5-7)10(14-2)6-11(12)13-9/h3-9,11,19-20,31H,10,12-13H2,1-2H3,(H,28,29);3-6H,1-2H3/t19-,20-;/m1./s1
InChIKeySKRATSHGFUOPQX-GZJHNZOKSA-N
XLogP6.88
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.13
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 160862487) is 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is COc1cc(Cl)nc2ccc(C)cc12.COc1cc(N[C@@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2O)nc2ccc(C)cc12.
What is the InChIKey of 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is SKRATSHGFUOPQX-GZJHNZOKSA-N. The full InChI is InChI=1S/C24H24F3N3O4.C11H10ClNO/c1-14-3-8-18-17(9-14)21(33-2)11-22(28-18)29-19-12-30(13-20(19)31)23(32)10-15-4-6-16(7-5-15)34-24(25,26)27;1-7-3-4-9-8(5-7)10(14-2)6-11(12)13-9/h3-9,11,19-20,31H,10,12-13H2,1-2H3,(H,28,29);3-6H,1-2H3/t19-,20-;/m1./s1.
What are the key properties of 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 683.13 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-6-methylquinoline;1-[(3R,4R)-3-hydroxy-4-[(4-methoxy-6-methylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 160862487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).