(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C35H32N2O3 — CID 58853324

IUPAC(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cc2cc(-c3ccco3)ccc2nc1OC
InChIInChI=1S/C35H32N2O3/c1-36-20-19-35(38,30-15-8-13-24-10-6-7-14-28(24)30)33(25-11-4-3-5-12-25)29-23-27-22-26(32-16-9-21-40-32)17-18-31(27)37-34(29)39-2/h3-18,21-23,33,36,38H,19-20H2,1-2H3/t33-,35-/m1/s1
InChIKeyGTUBNMBZOGTSFH-VLZNPVHKSA-N
MW528.65 g/mol
LogP7.29
Rot. Bonds9

About (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 58853324) has the molecular formula C35H32N2O3 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID58853324
Molecular FormulaC35H32N2O3
Molecular Weight528.65 g/mol
Exact Mass528.24
IUPAC Name(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cc2cc(-c3ccco3)ccc2nc1OC
InChIInChI=1S/C35H32N2O3/c1-36-20-19-35(38,30-15-8-13-24-10-6-7-14-28(24)30)33(25-11-4-3-5-12-25)29-23-27-22-26(32-16-9-21-40-32)17-18-31(27)37-34(29)39-2/h3-18,21-23,33,36,38H,19-20H2,1-2H3/t33-,35-/m1/s1
InChIKeyGTUBNMBZOGTSFH-VLZNPVHKSA-N
XLogP7.29
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 88964570
CID 88964570
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
5-ethoxy-6-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-N,N-dimethyl-5-naphthalen-2-yl-6-phenylhexan-1-amine
CID 143380686
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
(6S)-6-[(R)-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-phenylmethyl]-3-methyl-6-naphthalen-1-yl-1,3-oxazinane
CID 58853314
1-(2-methoxy-5-phenyl-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 174985178
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3,4-diphenylbutyl]-trimethylazanium;[6-(6-bromo-2-methoxyquinolin-3-yl)-5-hydroxy-5,6-diphenylhexyl]-trimethylazanium;bis([4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium);[3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-hydroxy-5-phenylpentyl]-trimethylazanium;pentaiodide
CID 157497015
4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118671929
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
CID 118671827

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 58853324) is (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is CNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cc2cc(-c3ccco3)ccc2nc1OC.
What is the InChIKey of (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is GTUBNMBZOGTSFH-VLZNPVHKSA-N. The full InChI is InChI=1S/C35H32N2O3/c1-36-20-19-35(38,30-15-8-13-24-10-6-7-14-28(24)30)33(25-11-4-3-5-12-25)29-23-27-22-26(32-16-9-21-40-32)17-18-31(27)37-34(29)39-2/h3-18,21-23,33,36,38H,19-20H2,1-2H3/t33-,35-/m1/s1.
What are the key properties of (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 528.65 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 58853324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).