[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

C38H57Cl2FN4O5 — CID 18631073

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)n(CCN3CCOCC3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C38H55FN4O5.2ClH/c1-29(2)36-32-14-13-31(39)27-30(32)15-16-38(36,48-35(44)28-46-4)17-20-40(3)18-9-5-6-10-19-42-33-11-7-8-12-34(33)43(37(42)45)22-21-41-23-25-47-26-24-41;;/h7-8,11-14,27,29,36H,5-6,9-10,15-26,28H2,1-4H3;2*1H/t36-,38-;;/m0../s1
InChIKeyLZPJVIHPNMQINO-LFBFCRCWSA-N
MW739.80 g/mol
LogP6.31
Rot. Bonds17

About [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride (PubChem CID 18631073) has the molecular formula C38H57Cl2FN4O5 and a molecular weight of 739.80 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
PubChem CID18631073
Molecular FormulaC38H57Cl2FN4O5
Molecular Weight739.80 g/mol
Exact Mass738.37
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)n(CCN3CCOCC3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C38H55FN4O5.2ClH/c1-29(2)36-32-14-13-31(39)27-30(32)15-16-38(36,48-35(44)28-46-4)17-20-40(3)18-9-5-6-10-19-42-33-11-7-8-12-34(33)43(37(42)45)22-21-41-23-25-47-26-24-41;;/h7-8,11-14,27,29,36H,5-6,9-10,15-26,28H2,1-4H3;2*1H/t36-,38-;;/m0../s1
InChIKeyLZPJVIHPNMQINO-LFBFCRCWSA-N
XLogP6.31
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.80
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride (CID 18631073) is [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride is COCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)n(CCN3CCOCC3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?
The InChIKey is LZPJVIHPNMQINO-LFBFCRCWSA-N. The full InChI is InChI=1S/C38H55FN4O5.2ClH/c1-29(2)36-32-14-13-31(39)27-30(32)15-16-38(36,48-35(44)28-46-4)17-20-40(3)18-9-5-6-10-19-42-33-11-7-8-12-34(33)43(37(42)45)22-21-41-23-25-47-26-24-41;;/h7-8,11-14,27,29,36H,5-6,9-10,15-26,28H2,1-4H3;2*1H/t36-,38-;;/m0../s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?
[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride has a molecular weight of 739.80 g/mol, XLogP of 6.31, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride is sourced from PubChem (CID 18631073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).