4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate

C66H76BrN2O4P — CID 168952459

IUPAC4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate
SMILESCOc1nc2ccc(CCCCOC(=O)CCCCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C66H76BrN2O4P/c1-69(2)47-46-66(71,61-42-29-34-53-31-24-25-41-59(53)61)64(54-32-15-11-16-33-54)60-51-55-50-52(44-45-62(55)68-65(60)72-3)30-26-27-48-73-63(70)43-23-9-7-5-4-6-8-10-28-49-74(67,56-35-17-12-18-36-56,57-37-19-13-20-38-57)58-39-21-14-22-40-58/h11-22,24-25,29,31-42,44-45,50-51,64,71H,4-10,23,26-28,30,43,46-49H2,1-3H3/t64-,66-/m1/s1
InChIKeyUYIFZGZSJQPIBL-CSDSJDFASA-N
MW1072.22 g/mol
LogP14.97
Rot. Bonds28

About 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate

4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate (PubChem CID 168952459) has the molecular formula C66H76BrN2O4P and a molecular weight of 1072.22 g/mol. Its IUPAC name is 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate.

Molecular Properties

Compound Name4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate
PubChem CID168952459
Molecular FormulaC66H76BrN2O4P
Molecular Weight1072.22 g/mol
Exact Mass1070.47
IUPAC Name4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate
SMILESCOc1nc2ccc(CCCCOC(=O)CCCCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C66H76BrN2O4P/c1-69(2)47-46-66(71,61-42-29-34-53-31-24-25-41-59(53)61)64(54-32-15-11-16-33-54)60-51-55-50-52(44-45-62(55)68-65(60)72-3)30-26-27-48-73-63(70)43-23-9-7-5-4-6-8-10-28-49-74(67,56-35-17-12-18-36-56,57-37-19-13-20-38-57)58-39-21-14-22-40-58/h11-22,24-25,29,31-42,44-45,50-51,64,71H,4-10,23,26-28,30,43,46-49H2,1-3H3/t64-,66-/m1/s1
InChIKeyUYIFZGZSJQPIBL-CSDSJDFASA-N
XLogP14.97
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.22
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate with MolForge

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Related Compounds

(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
CID 118671827
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
CID 67041285
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 151637427
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
[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
(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 58853324
1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
CID 15940999
4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
CID 15979899

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate?
The IUPAC name of 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate (CID 168952459) is 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate.
What is the SMILES notation for 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate?
The canonical SMILES for 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate is COc1nc2ccc(CCCCOC(=O)CCCCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate?
The InChIKey is UYIFZGZSJQPIBL-CSDSJDFASA-N. The full InChI is InChI=1S/C66H76BrN2O4P/c1-69(2)47-46-66(71,61-42-29-34-53-31-24-25-41-59(53)61)64(54-32-15-11-16-33-54)60-51-55-50-52(44-45-62(55)68-65(60)72-3)30-26-27-48-73-63(70)43-23-9-7-5-4-6-8-10-28-49-74(67,56-35-17-12-18-36-56,57-37-19-13-20-38-57)58-39-21-14-22-40-58/h11-22,24-25,29,31-42,44-45,50-51,64,71H,4-10,23,26-28,30,43,46-49H2,1-3H3/t64-,66-/m1/s1.
What are the key properties of 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate?
4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate has a molecular weight of 1072.22 g/mol, XLogP of 14.97, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]butyl 12-[bromo(triphenyl)-λ5-phosphanyl]dodecanoate is sourced from PubChem (CID 168952459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).