[(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride

C36H46Cl2FN3O3 — CID 70043185

IUPAC[(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride
SMILESCCOCC(=O)O[C@]1(CCNCCc2ccc(Cc3nc4ccccc4n3C)cc2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C36H44FN3O3.2ClH/c1-5-42-24-34(41)43-36(18-16-28-23-29(37)14-15-30(28)35(36)25(2)3)19-21-38-20-17-26-10-12-27(13-11-26)22-33-39-31-8-6-7-9-32(31)40(33)4;;/h6-15,23,25,35,38H,5,16-22,24H2,1-4H3;2*1H/t35-,36-;;/m0../s1
InChIKeyXSEVZAIQZKGKMC-ZHHFVJILSA-N
MW658.69 g/mol
LogP7.37
Rot. Bonds13

About [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride

[(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride (PubChem CID 70043185) has the molecular formula C36H46Cl2FN3O3 and a molecular weight of 658.69 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride
PubChem CID70043185
Molecular FormulaC36H46Cl2FN3O3
Molecular Weight658.69 g/mol
Exact Mass657.29
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride
SMILESCCOCC(=O)O[C@]1(CCNCCc2ccc(Cc3nc4ccccc4n3C)cc2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C36H44FN3O3.2ClH/c1-5-42-24-34(41)43-36(18-16-28-23-29(37)14-15-30(28)35(36)25(2)3)19-21-38-20-17-26-10-12-27(13-11-26)22-33-39-31-8-6-7-9-32(31)40(33)4;;/h6-15,23,25,35,38H,5,16-22,24H2,1-4H3;2*1H/t35-,36-;;/m0../s1
InChIKeyXSEVZAIQZKGKMC-ZHHFVJILSA-N
XLogP7.37
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride (CID 70043185) is [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride is CCOCC(=O)O[C@]1(CCNCCc2ccc(Cc3nc4ccccc4n3C)cc2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride?
The InChIKey is XSEVZAIQZKGKMC-ZHHFVJILSA-N. The full InChI is InChI=1S/C36H44FN3O3.2ClH/c1-5-42-24-34(41)43-36(18-16-28-23-29(37)14-15-30(28)35(36)25(2)3)19-21-38-20-17-26-10-12-27(13-11-26)22-33-39-31-8-6-7-9-32(31)40(33)4;;/h6-15,23,25,35,38H,5,16-22,24H2,1-4H3;2*1H/t35-,36-;;/m0../s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride?
[(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride has a molecular weight of 658.69 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]ethylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-ethoxyacetate;dihydrochloride is sourced from PubChem (CID 70043185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).