[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride

C36H47Cl2FN4O2 — CID 86742776

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCCCc1nc2ccccc2n1C)OC(=O)Nc1ccccc1.Cl.Cl
InChIInChI=1S/C36H45FN4O2.2ClH/c1-26(2)34-30-19-18-28(37)25-27(30)20-21-36(34,43-35(42)38-29-13-7-5-8-14-29)22-24-40(3)23-12-6-9-17-33-39-31-15-10-11-16-32(31)41(33)4;;/h5,7-8,10-11,13-16,18-19,25-26,34H,6,9,12,17,20-24H2,1-4H3,(H,38,42);2*1H/t34-,36-;;/m0../s1
InChIKeyZNAMQMZLEMYKBG-UYERBWNCSA-N
MW657.70 g/mol
LogP8.96
Rot. Bonds12

About [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride

[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride (PubChem CID 86742776) has the molecular formula C36H47Cl2FN4O2 and a molecular weight of 657.70 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride
PubChem CID86742776
Molecular FormulaC36H47Cl2FN4O2
Molecular Weight657.70 g/mol
Exact Mass656.31
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCCCc1nc2ccccc2n1C)OC(=O)Nc1ccccc1.Cl.Cl
InChIInChI=1S/C36H45FN4O2.2ClH/c1-26(2)34-30-19-18-28(37)25-27(30)20-21-36(34,43-35(42)38-29-13-7-5-8-14-29)22-24-40(3)23-12-6-9-17-33-39-31-15-10-11-16-32(31)41(33)4;;/h5,7-8,10-11,13-16,18-19,25-26,34H,6,9,12,17,20-24H2,1-4H3,(H,38,42);2*1H/t34-,36-;;/m0../s1
InChIKeyZNAMQMZLEMYKBG-UYERBWNCSA-N
XLogP8.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride (CID 86742776) is [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride is CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCCCc1nc2ccccc2n1C)OC(=O)Nc1ccccc1.Cl.Cl.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride?
The InChIKey is ZNAMQMZLEMYKBG-UYERBWNCSA-N. The full InChI is InChI=1S/C36H45FN4O2.2ClH/c1-26(2)34-30-19-18-28(37)25-27(30)20-21-36(34,43-35(42)38-29-13-7-5-8-14-29)22-24-40(3)23-12-6-9-17-33-39-31-15-10-11-16-32(31)41(33)4;;/h5,7-8,10-11,13-16,18-19,25-26,34H,6,9,12,17,20-24H2,1-4H3,(H,38,42);2*1H/t34-,36-;;/m0../s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride?
[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride has a molecular weight of 657.70 g/mol, XLogP of 8.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride is sourced from PubChem (CID 86742776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).