[(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

C32H47Cl2FN4O3 — CID 70390648

IUPAC[(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCCc2nc3ccncc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C32H45FN4O3.2ClH/c1-23(2)31-26-12-11-25(33)20-24(26)13-15-32(31,40-30(38)22-39-4)16-19-37(3)18-9-7-5-6-8-10-29-35-27-14-17-34-21-28(27)36-29;;/h11-12,14,17,20-21,23,31H,5-10,13,15-16,18-19,22H2,1-4H3,(H,35,36);2*1H/t31-,32-;;/m0../s1
InChIKeyOTNCWRMEPUCOJU-PZCBAQPOSA-N
MW625.66 g/mol
LogP7.07
Rot. Bonds15

About [(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

[(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride (PubChem CID 70390648) has the molecular formula C32H47Cl2FN4O3 and a molecular weight of 625.66 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]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-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
PubChem CID70390648
Molecular FormulaC32H47Cl2FN4O3
Molecular Weight625.66 g/mol
Exact Mass624.30
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCCc2nc3ccncc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C32H45FN4O3.2ClH/c1-23(2)31-26-12-11-25(33)20-24(26)13-15-32(31,40-30(38)22-39-4)16-19-37(3)18-9-7-5-6-8-10-29-35-27-14-17-34-21-28(27)36-29;;/h11-12,14,17,20-21,23,31H,5-10,13,15-16,18-19,22H2,1-4H3,(H,35,36);2*1H/t31-,32-;;/m0../s1
InChIKeyOTNCWRMEPUCOJU-PZCBAQPOSA-N
XLogP7.07
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]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-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]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-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride (CID 70390648) is [(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]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-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]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-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride is COCC(=O)O[C@]1(CCN(C)CCCCCCCc2nc3ccncc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?
The InChIKey is OTNCWRMEPUCOJU-PZCBAQPOSA-N. The full InChI is InChI=1S/C32H45FN4O3.2ClH/c1-23(2)31-26-12-11-25(33)20-24(26)13-15-32(31,40-30(38)22-39-4)16-19-37(3)18-9-7-5-6-8-10-29-35-27-14-17-34-21-28(27)36-29;;/h11-12,14,17,20-21,23,31H,5-10,13,15-16,18-19,22H2,1-4H3,(H,35,36);2*1H/t31-,32-;;/m0../s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?
[(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride has a molecular weight of 625.66 g/mol, XLogP of 7.07, 15 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-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride is sourced from PubChem (CID 70390648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).