[(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride

C41H47Cl2F3N6O4 — CID 157179265

IUPAC[(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride
SMILESCc1ccc2nc(N[C@@H]3CN(C(=O)C4(c5ccc(OC(F)(F)F)cc5)CC4)C[C@H]3O)cc(C)c2c1.Cc1ccc2nc(N[C@@H]3CNC[C@H]3O)cc(C)c2c1.Cl.Cl
InChIInChI=1S/C26H26F3N3O3.C15H19N3O.2ClH/c1-15-3-8-20-19(11-15)16(2)12-23(30-20)31-21-13-32(14-22(21)33)24(34)25(9-10-25)17-4-6-18(7-5-17)35-26(27,28)29;1-9-3-4-12-11(5-9)10(2)6-15(17-12)18-13-7-16-8-14(13)19;;/h3-8,11-12,21-22,33H,9-10,13-14H2,1-2H3,(H,30,31);3-6,13-14,16,19H,7-8H2,1-2H3,(H,17,18);2*1H/t21-,22-;13-,14-;;/m11../s1
InChIKeyPBGKAPNIVBAQLE-CDBYLINSSA-N
MW815.76 g/mol
LogP6.91
Rot. Bonds7

About [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride

[(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride (PubChem CID 157179265) has the molecular formula C41H47Cl2F3N6O4 and a molecular weight of 815.76 g/mol. Its IUPAC name is [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride
PubChem CID157179265
Molecular FormulaC41H47Cl2F3N6O4
Molecular Weight815.76 g/mol
Exact Mass814.30
IUPAC Name[(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride
SMILESCc1ccc2nc(N[C@@H]3CN(C(=O)C4(c5ccc(OC(F)(F)F)cc5)CC4)C[C@H]3O)cc(C)c2c1.Cc1ccc2nc(N[C@@H]3CNC[C@H]3O)cc(C)c2c1.Cl.Cl
InChIInChI=1S/C26H26F3N3O3.C15H19N3O.2ClH/c1-15-3-8-20-19(11-15)16(2)12-23(30-20)31-21-13-32(14-22(21)33)24(34)25(9-10-25)17-4-6-18(7-5-17)35-26(27,28)29;1-9-3-4-12-11(5-9)10(2)6-15(17-12)18-13-7-16-8-14(13)19;;/h3-8,11-12,21-22,33H,9-10,13-14H2,1-2H3,(H,30,31);3-6,13-14,16,19H,7-8H2,1-2H3,(H,17,18);2*1H/t21-,22-;13-,14-;;/m11../s1
InChIKeyPBGKAPNIVBAQLE-CDBYLINSSA-N
XLogP6.91
TPSA131.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.76
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride (CID 157179265) is [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride is Cc1ccc2nc(N[C@@H]3CN(C(=O)C4(c5ccc(OC(F)(F)F)cc5)CC4)C[C@H]3O)cc(C)c2c1.Cc1ccc2nc(N[C@@H]3CNC[C@H]3O)cc(C)c2c1.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is PBGKAPNIVBAQLE-CDBYLINSSA-N. The full InChI is InChI=1S/C26H26F3N3O3.C15H19N3O.2ClH/c1-15-3-8-20-19(11-15)16(2)12-23(30-20)31-21-13-32(14-22(21)33)24(34)25(9-10-25)17-4-6-18(7-5-17)35-26(27,28)29;1-9-3-4-12-11(5-9)10(2)6-15(17-12)18-13-7-16-8-14(13)19;;/h3-8,11-12,21-22,33H,9-10,13-14H2,1-2H3,(H,30,31);3-6,13-14,16,19H,7-8H2,1-2H3,(H,17,18);2*1H/t21-,22-;13-,14-;;/m11../s1.
What are the key properties of [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride?
[(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 815.76 g/mol, XLogP of 6.91, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(4,6-dimethylquinolin-2-yl)amino]-4-hydroxypyrrolidin-1-yl]-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanone;(3R,4R)-4-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 157179265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).